GENERAL INFO

Title: 000220319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -724.426452714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8135 1.7887 0.1609 4.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1460 -95.8749 -101.3604 -13.2471 -9.9954 5.1113

JOB |

Energies

Energy Value Units
SCF Done: -724.426395554 Eh
Zero-point correction 0.224896 Eh
Thermal correction to Energy 0.239148 Eh
Thermal correction to Enthalpy 0.240092 Eh
Thermal correction to Gibbs Free Energy 0.181237 Eh
Sum of electronic and zero-point Energies -724.201499 Eh
Sum of electronic and thermal Energies -724.187248 Eh
Sum of electronic and thermal Enthalpies -724.186304 Eh
Sum of electronic and thermal Free Energies -724.245159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9030 1.5558 0.3380 4.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7904 -91.5417 -104.6490 16.0361 -2.7020 -1.0970

Report data Creative Commons License
This HTML file Creative Commons License