GENERAL INFO

Title: Monoterpenes-08-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193094
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: -390.707502113 Eh
Zero-point correction 0.236617 Eh
Thermal correction to Energy 0.245994 Eh
Thermal correction to Enthalpy 0.246939 Eh
Thermal correction to Gibbs Free Energy 0.203293 Eh
Sum of electronic and zero-point Energies -390.470886 Eh
Sum of electronic and thermal Energies -390.461508 Eh
Sum of electronic and thermal Enthalpies -390.460563 Eh
Sum of electronic and thermal Free Energies -390.504209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3526 -0.4442 0.1273 0.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2448 -63.1853 -63.9398 0.5719 0.6745 -0.0475

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Energies

Energy Value Units
SCF Done: -390.707502113 Eh
Zero-point correction 0.236617 Eh
Thermal correction to Energy 0.245994 Eh
Thermal correction to Enthalpy 0.246939 Eh
Thermal correction to Gibbs Free Energy 0.203293 Eh
Sum of electronic and zero-point Energies -390.470886 Eh
Sum of electronic and thermal Energies -390.461508 Eh
Sum of electronic and thermal Enthalpies -390.460563 Eh
Sum of electronic and thermal Free Energies -390.504209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3526 -0.4442 0.1273 0.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2448 -63.1853 -63.9398 0.5719 0.6745 -0.0475

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Energies

Energy Value Units
SCF Done: -387.971086314 Eh

alpha-alpha T2 = 0.5759064430e-01 E2 = -0.1640881672e+00
alpha-beta T2 = 0.3351181518e+00 E2 = -0.9812906397e+00
beta-beta T2 = 0.5759064430e-01 E2 = -0.1640881672e+00
ANorm 0.1204283787e+01
E2 -0.1309466974e+01
EUMP2 -0.38928055328776e+03
Energy Value Units
HF -387.9710863 Eh
MP2 -389.2805533 Eh
MP3 -389.3525354 Eh
MP4D -389.3860517 Eh
MP4DQ -389.3599678 Eh
MP4SDTQ -389.423463 Eh
MP4SDQ -389.371692 Eh
CCSD -389.3727339 Eh
CCSD(T) -389.4244745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3550 -0.4207 0.1267 0.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1876 -63.8315 -65.0880 0.4660 0.8213 -0.1207

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Energies

Energy Value Units
SCF Done: -387.976595589 Eh

alpha-alpha T2 = 0.5927174240e-01 E2 = -0.1664395085e+00
alpha-beta T2 = 0.3403355392e+00 E2 = -0.9902883910e+00
beta-beta T2 = 0.5927174240e-01 E2 = -0.1664395085e+00
ANorm 0.1207840645e+01
E2 -0.1323167408e+01
EUMP2 -0.38929976299743e+03
Energy Value Units
HF -387.9765956 Eh
MP2 -389.299763 Eh
MP3 -389.3704504 Eh
MP4D -389.4045057 Eh
MP4DQ -389.3775878 Eh
MP4SDQ -389.3901304 Eh
MP4SDTQ -389.4442066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4201 -0.5243 0.1369 0.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9078 -64.7887 -66.1236 0.5717 0.9630 -0.1438

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Energies

Energy Value Units
SCF Done: -388.015292356 Eh

alpha-alpha T2 = 0.6646343190e-01 E2 = -0.1920075875e+00
alpha-beta T2 = 0.3891356811e+00 E2 = -0.1226809419e+01
beta-beta T2 = 0.6646343190e-01 E2 = -0.1920075875e+00
ANorm 0.1233718989e+01
E2 -0.1610824594e+01
EUMP2 -0.38962611695042e+03
Energy Value Units
HF -388.0152924 Eh
MP2 -389.626117 Eh
MP3 -389.7061288 Eh
MP4D -389.7441018 Eh
MP4DQ -389.70344 Eh
MP4SDQ -389.7147035 Eh
MP4SDTQ -389.7879529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3683 -0.4459 0.1353 0.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8281 -63.5766 -64.6971 0.4978 0.8110 -0.1029

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Energies

Energy Value Units
SCF Done: -388.090765513 Eh

alpha-alpha T2 = 0.7063560921e-01 E2 = -0.2218020654e+00
alpha-beta T2 = 0.4145399028e+00 E2 = -0.1684282360e+01
beta-beta T2 = 0.7063560921e-01 E2 = -0.2218020654e+00
ANorm 0.1247321579e+01
E2 -0.2127886491e+01
EUMP2 -0.39021865200414e+03
Energy Value Units
HF -388.0907655 Eh
MP2 -390.218652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4186 -0.5503 0.1460 0.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4608 -64.4177 -65.5619 0.6016 0.9324 -0.1239

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Energies

Energy Value Units
SCF Done: -388.120221500 Eh

Energy Value Units
HF -388.1202215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4197 -0.5487 0.1483 0.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4535 -64.4032 -65.5552 0.5990 0.9369 -0.1234

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Energies

Energy Value Units
SCF Done: -388.126128450 Eh

Energy Value Units
HF -388.1261284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4195 -0.5486 0.1478 0.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4420 -64.3893 -65.5332 0.5965 0.9320 -0.1231

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