GENERAL INFO

Title: /Gaussian_output_files/test_set_A-L/Opt I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499646
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H8
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: -233.086922074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 0.0000 -0.0000 0.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5031 -34.1699 -41.2274 -0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -233.086922074 Eh
Zero-point correction 0.122764 Eh
Thermal correction to Energy 0.127582 Eh
Thermal correction to Enthalpy 0.128526 Eh
Thermal correction to Gibbs Free Energy 0.095097 Eh
Sum of electronic and zero-point Energies -232.964158 Eh
Sum of electronic and thermal Energies -232.959340 Eh
Sum of electronic and thermal Enthalpies -232.958396 Eh
Sum of electronic and thermal Free Energies -232.991825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 0.0000 -0.0000 0.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5031 -34.1699 -41.2274 -0.0000 0.0000 -0.0001

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