GENERAL INFO

Title: 000079289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 1
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: -724.427024830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8083 -2.2638 3.5020 4.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7413 -100.3492 -88.4513 -0.3611 -2.3654 -0.6427

JOB |

Energies

Energy Value Units
SCF Done: -724.427019645 Eh
Zero-point correction 0.225288 Eh
Thermal correction to Energy 0.239703 Eh
Thermal correction to Enthalpy 0.240647 Eh
Thermal correction to Gibbs Free Energy 0.182413 Eh
Sum of electronic and zero-point Energies -724.201732 Eh
Sum of electronic and thermal Energies -724.187317 Eh
Sum of electronic and thermal Enthalpies -724.186373 Eh
Sum of electronic and thermal Free Energies -724.244606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5959 4.1274 1.0382 4.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9604 -89.5710 -98.9211 -2.5317 -1.0558 -2.4364

Report data Creative Commons License
This HTML file Creative Commons License