GENERAL INFO

Title: 000002555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 2
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: -837.648158830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4202 -2.8604 2.4801 5.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2588 -101.8352 -113.4457 9.1177 -5.3414 4.9911

JOB |

Energies

Energy Value Units
SCF Done: -837.648130778 Eh
Zero-point correction 0.236764 Eh
Thermal correction to Energy 0.251647 Eh
Thermal correction to Enthalpy 0.252591 Eh
Thermal correction to Gibbs Free Energy 0.195037 Eh
Sum of electronic and zero-point Energies -837.411367 Eh
Sum of electronic and thermal Energies -837.396484 Eh
Sum of electronic and thermal Enthalpies -837.395540 Eh
Sum of electronic and thermal Free Energies -837.453094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4863 -2.8615 -2.3852 5.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7838 -101.5683 -112.9938 -9.3870 -5.1991 -5.0314

Report data Creative Commons License
This HTML file Creative Commons License