GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/Opt cubene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499630
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H6
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: -307.845887497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 2.8044 2.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5716 -45.7302 -49.3086 0.0000 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -307.845887497 Eh
Zero-point correction 0.111101 Eh
Thermal correction to Energy 0.115544 Eh
Thermal correction to Enthalpy 0.116489 Eh
Thermal correction to Gibbs Free Energy 0.083046 Eh
Sum of electronic and zero-point Energies -307.734787 Eh
Sum of electronic and thermal Energies -307.730343 Eh
Sum of electronic and thermal Enthalpies -307.729399 Eh
Sum of electronic and thermal Free Energies -307.762842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 2.8044 2.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5716 -45.7302 -49.3086 0.0000 0.0000 -0.0005

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