GENERAL INFO

Title: /Gaussian_output_files/test_set_A-L/Opt J
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499647
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H10
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -272.405759914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0032 0.0000 -0.1885 1.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2868 -46.1185 -41.3819 0.0000 -0.1081 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -272.405759914 Eh
Zero-point correction 0.152693 Eh
Thermal correction to Energy 0.158315 Eh
Thermal correction to Enthalpy 0.159259 Eh
Thermal correction to Gibbs Free Energy 0.123765 Eh
Sum of electronic and zero-point Energies -272.253067 Eh
Sum of electronic and thermal Energies -272.247445 Eh
Sum of electronic and thermal Enthalpies -272.246501 Eh
Sum of electronic and thermal Free Energies -272.281995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0032 0.0000 -0.1885 1.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2868 -46.1185 -41.3819 0.0000 -0.1081 -0.0000

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