GENERAL INFO

Title: Monoterpenes-28-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193074
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -390.692877155 Eh
Zero-point correction 0.233866 Eh
Thermal correction to Energy 0.244500 Eh
Thermal correction to Enthalpy 0.245445 Eh
Thermal correction to Gibbs Free Energy 0.198327 Eh
Sum of electronic and zero-point Energies -390.459011 Eh
Sum of electronic and thermal Energies -390.448377 Eh
Sum of electronic and thermal Enthalpies -390.447433 Eh
Sum of electronic and thermal Free Energies -390.494550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1439 -0.0807 -0.2120 0.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0856 -63.1163 -63.0322 -0.0999 -0.0392 0.7918

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Energies

Energy Value Units
SCF Done: -390.692877155 Eh
Zero-point correction 0.233866 Eh
Thermal correction to Energy 0.244500 Eh
Thermal correction to Enthalpy 0.245445 Eh
Thermal correction to Gibbs Free Energy 0.198327 Eh
Sum of electronic and zero-point Energies -390.459011 Eh
Sum of electronic and thermal Energies -390.448377 Eh
Sum of electronic and thermal Enthalpies -390.447433 Eh
Sum of electronic and thermal Free Energies -390.494550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1439 -0.0807 -0.2120 0.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0856 -63.1163 -63.0322 -0.0999 -0.0392 0.7918

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Energies

Energy Value Units
SCF Done: -387.954213751 Eh

alpha-alpha T2 = 0.5727577391e-01 E2 = -0.1629679349e+00
alpha-beta T2 = 0.3350185787e+00 E2 = -0.9782785793e+00
beta-beta T2 = 0.5727577391e-01 E2 = -0.1629679349e+00
ANorm 0.1203980949e+01
E2 -0.1304214449e+01
EUMP2 -0.38925842819986e+03
Energy Value Units
HF -387.9542138 Eh
MP2 -389.2584282 Eh
MP3 -389.3325452 Eh
MP4D -389.3653045 Eh
MP4DQ -389.3385692 Eh
MP4SDTQ -389.4007632 Eh
MP4SDQ -389.3496872 Eh
CCSD -389.3512243 Eh
CCSD(T) -389.4021673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1190 -0.0720 -0.1964 0.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9789 -64.0115 -64.3380 -0.0580 -0.0574 0.9867

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Energies

Energy Value Units
SCF Done: -387.959684392 Eh

alpha-alpha T2 = 0.5907001969e-01 E2 = -0.1653820236e+00
alpha-beta T2 = 0.3405333525e+00 E2 = -0.9873422965e+00
beta-beta T2 = 0.5907001969e-01 E2 = -0.1653820236e+00
ANorm 0.1207755518e+01
E2 -0.1318106344e+01
EUMP2 -0.38927779073582e+03
Energy Value Units
HF -387.9596844 Eh
MP2 -389.2777907 Eh
MP3 -389.3505601 Eh
MP4D -389.3838445 Eh
MP4DQ -389.3562199 Eh
MP4SDQ -389.368146 Eh
MP4SDTQ -389.4216352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1136 -0.1314 -0.2227 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6938 -64.9221 -65.2046 -0.0489 -0.1431 1.1291

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Energies

Energy Value Units
SCF Done: -387.999910013 Eh

alpha-alpha T2 = 0.6585224968e-01 E2 = -0.1899889633e+00
alpha-beta T2 = 0.3877270037e+00 E2 = -0.1219853931e+01
beta-beta T2 = 0.6585224968e-01 E2 = -0.1899889633e+00
ANorm 0.1232652223e+01
E2 -0.1599831857e+01
EUMP2 -0.38959974187027e+03
Energy Value Units
HF -387.99991 Eh
MP2 -389.5997419 Eh
MP3 -389.6826124 Eh
MP4D -389.719473 Eh
MP4DQ -389.6783436 Eh
MP4SDQ -389.6890443 Eh
MP4SDTQ -389.7610045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1564 -0.0617 -0.2027 0.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7108 -63.7024 -63.7958 -0.1090 -0.0828 0.9636

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Energies

Energy Value Units
SCF Done: -388.075759783 Eh

alpha-alpha T2 = 0.7010608287e-01 E2 = -0.2200282211e+00
alpha-beta T2 = 0.4135852089e+00 E2 = -0.1678182829e+01
beta-beta T2 = 0.7010608287e-01 E2 = -0.2200282211e+00
ANorm 0.1246514089e+01
E2 -0.2118239271e+01
EUMP2 -0.39019399905389e+03
Energy Value Units
HF -388.0757598 Eh
MP2 -390.1939991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1379 -0.1242 -0.2285 0.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2367 -64.4323 -64.6702 -0.1486 -0.1261 1.0995

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Energies

Energy Value Units
SCF Done: -388.105760996 Eh

Energy Value Units
HF -388.105761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1378 -0.1212 -0.2302 0.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2396 -64.4468 -64.6350 -0.1480 -0.1259 1.0895

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Energies

Energy Value Units
SCF Done: -388.111765927 Eh

Energy Value Units
HF -388.1117659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1375 -0.1230 -0.2304 0.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2382 -64.4306 -64.6177 -0.1492 -0.1288 1.0865

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