GENERAL INFO

Title: Monoterpenes-10-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193092
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: -390.710749350 Eh
Zero-point correction 0.233554 Eh
Thermal correction to Energy 0.244796 Eh
Thermal correction to Enthalpy 0.245740 Eh
Thermal correction to Gibbs Free Energy 0.196908 Eh
Sum of electronic and zero-point Energies -390.477195 Eh
Sum of electronic and thermal Energies -390.465954 Eh
Sum of electronic and thermal Enthalpies -390.465010 Eh
Sum of electronic and thermal Free Energies -390.513841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0707 -0.1696 -0.0411 0.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4939 -61.2819 -63.5332 0.4815 -0.1949 0.2110

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Energies

Energy Value Units
SCF Done: -390.710749350 Eh
Zero-point correction 0.233554 Eh
Thermal correction to Energy 0.244796 Eh
Thermal correction to Enthalpy 0.245740 Eh
Thermal correction to Gibbs Free Energy 0.196908 Eh
Sum of electronic and zero-point Energies -390.477195 Eh
Sum of electronic and thermal Energies -390.465954 Eh
Sum of electronic and thermal Enthalpies -390.465010 Eh
Sum of electronic and thermal Free Energies -390.513841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0707 -0.1696 -0.0411 0.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4939 -61.2819 -63.5332 0.4814 -0.1949 0.2110

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Energies

Energy Value Units
SCF Done: -387.970099646 Eh

alpha-alpha T2 = 0.5655307216e-01 E2 = -0.1606029574e+00
alpha-beta T2 = 0.3372435136e+00 E2 = -0.9747913145e+00
beta-beta T2 = 0.5655307216e-01 E2 = -0.1606029574e+00
ANorm 0.1204304637e+01
E2 -0.1295997229e+01
EUMP2 -0.38926609687533e+03
Energy Value Units
HF -387.9700996 Eh
MP2 -389.2660969 Eh
MP3 -389.3439784 Eh
MP4D -389.3770901 Eh
MP4DQ -389.3502946 Eh
MP4SDTQ -389.4126949 Eh
MP4SDQ -389.362234 Eh
CCSD -389.3639294 Eh
CCSD(T) -389.415013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 -0.1486 -0.0468 0.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5401 -61.7977 -65.3499 0.3369 -0.2148 0.1926

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Energies

Energy Value Units
SCF Done: -387.976572775 Eh

alpha-alpha T2 = 0.5827350151e-01 E2 = -0.1628583178e+00
alpha-beta T2 = 0.3425836884e+00 E2 = -0.9831452870e+00
beta-beta T2 = 0.5827350151e-01 E2 = -0.1628583178e+00
ANorm 0.1207944821e+01
E2 -0.1308861923e+01
EUMP2 -0.38928543469808e+03
Energy Value Units
HF -387.9765728 Eh
MP2 -389.2854347 Eh
MP3 -389.3621143 Eh
MP4D -389.3956093 Eh
MP4DQ -389.3679307 Eh
MP4SDQ -389.3805027 Eh
MP4SDTQ -389.4332673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 -0.2073 -0.0397 0.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3195 -62.4739 -66.3578 0.4501 -0.1863 0.1799

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Energies

Energy Value Units
SCF Done: -388.015706308 Eh

alpha-alpha T2 = 0.6516155488e-01 E2 = -0.1873896870e+00
alpha-beta T2 = 0.3902082604e+00 E2 = -0.1215687144e+01
beta-beta T2 = 0.6516155488e-01 E2 = -0.1873896870e+00
ANorm 0.1233098281e+01
E2 -0.1590466518e+01
EUMP2 -0.38960617282584e+03
Energy Value Units
HF -388.0157063 Eh
MP2 -389.6061728 Eh
MP3 -389.6933908 Eh
MP4D -389.7303666 Eh
MP4DQ -389.6891299 Eh
MP4SDQ -389.7004955 Eh
MP4SDTQ -389.7714785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0166 -0.1635 -0.0437 0.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1753 -61.5406 -64.6351 0.4030 -0.2358 0.1964

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Energies

Energy Value Units
SCF Done: -388.093054423 Eh

alpha-alpha T2 = 0.6947788644e-01 E2 = -0.2174080131e+00
alpha-beta T2 = 0.4162915124e+00 E2 = -0.1673884214e+01
beta-beta T2 = 0.6947788644e-01 E2 = -0.2174080131e+00
ANorm 0.1247095540e+01
E2 -0.2108700240e+01
EUMP2 -0.39020175466289e+03
Energy Value Units
HF -388.0930544 Eh
MP2 -390.2017547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0735 -0.2244 -0.0384 0.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7974 -62.0180 -65.7181 0.5350 -0.2075 0.1735

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Energies

Energy Value Units
SCF Done: -388.123737087 Eh

Energy Value Units
HF -388.1237371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 -0.2207 -0.0366 0.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8406 -62.0640 -65.6256 0.5211 -0.2074 0.1630

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Energies

Energy Value Units
SCF Done: -388.129746440 Eh

Energy Value Units
HF -388.1297464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0692 -0.2211 -0.0356 0.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8464 -62.0597 -65.6056 0.5251 -0.2058 0.1636

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