GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/Opt cyclohexadiene-O-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499628
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C5H6O
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: -268.955698903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1456 1.9227 0.5273 2.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9663 -37.7969 -35.3124 2.1357 -2.1204 -0.5770

JOB |

Energies

Energy Value Units
SCF Done: -268.955698903 Eh
Zero-point correction 0.098733 Eh
Thermal correction to Energy 0.103651 Eh
Thermal correction to Enthalpy 0.104595 Eh
Thermal correction to Gibbs Free Energy 0.070779 Eh
Sum of electronic and zero-point Energies -268.856966 Eh
Sum of electronic and thermal Energies -268.852048 Eh
Sum of electronic and thermal Enthalpies -268.851104 Eh
Sum of electronic and thermal Free Energies -268.884920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1456 1.9227 0.5273 2.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9663 -37.7969 -35.3124 2.1357 -2.1204 -0.5770

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