GENERAL INFO

Title: B_acc_invert
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216132
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C10H10N2O
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -572.012111725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1831 1.8562 0.1184 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1950 -85.4193 -71.6808 -3.0604 -0.3106 -0.9037

JOB |

Energies

Energy Value Units
SCF Done: -572.012111725 Eh
Zero-point correction 0.181808 Eh
Thermal correction to Energy 0.193771 Eh
Thermal correction to Enthalpy 0.194715 Eh
Thermal correction to Gibbs Free Energy 0.140702 Eh
Sum of electronic and zero-point Energies -571.830304 Eh
Sum of electronic and thermal Energies -571.818341 Eh
Sum of electronic and thermal Enthalpies -571.817397 Eh
Sum of electronic and thermal Free Energies -571.871409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1831 1.8561 0.1184 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1950 -85.4193 -71.6808 -3.0604 -0.3106 -0.9037

Report data Creative Commons License
This HTML file Creative Commons License