GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/Opt benzyne
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499631
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H4
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: -230.655717906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.6425 0.0000 1.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1567 -34.5118 -37.5147 0.0005 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -230.655717906 Eh
Zero-point correction 0.076125 Eh
Thermal correction to Energy 0.080540 Eh
Thermal correction to Enthalpy 0.081485 Eh
Thermal correction to Gibbs Free Energy 0.048795 Eh
Sum of electronic and zero-point Energies -230.579593 Eh
Sum of electronic and thermal Energies -230.575178 Eh
Sum of electronic and thermal Enthalpies -230.574233 Eh
Sum of electronic and thermal Free Energies -230.606923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.6425 0.0000 1.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1567 -34.5118 -37.5147 0.0005 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License