GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/Opt quadricyclene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499624
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H6
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: -269.826368465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5296 -0.0000 -2.4344 2.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3908 -38.9016 -43.8294 0.0000 -3.1357 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -269.826368465 Eh
Zero-point correction 0.104799 Eh
Thermal correction to Energy 0.109308 Eh
Thermal correction to Enthalpy 0.110252 Eh
Thermal correction to Gibbs Free Energy 0.077057 Eh
Sum of electronic and zero-point Energies -269.721570 Eh
Sum of electronic and thermal Energies -269.717061 Eh
Sum of electronic and thermal Enthalpies -269.716117 Eh
Sum of electronic and thermal Free Energies -269.749311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5296 -0.0000 -2.4344 2.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3908 -38.9016 -43.8294 0.0000 -3.1357 0.0000

Report data Creative Commons License
This HTML file Creative Commons License