GENERAL INFO

Title: 000276696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.419112315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6612 0.7797 -0.5520 4.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0272 -82.0748 -87.6857 -8.4682 -1.2478 -7.6075

JOB |

Energies

Energy Value Units
SCF Done: -685.419112005 Eh
Zero-point correction 0.212673 Eh
Thermal correction to Energy 0.226152 Eh
Thermal correction to Enthalpy 0.227096 Eh
Thermal correction to Gibbs Free Energy 0.171551 Eh
Sum of electronic and zero-point Energies -685.206439 Eh
Sum of electronic and thermal Energies -685.192960 Eh
Sum of electronic and thermal Enthalpies -685.192016 Eh
Sum of electronic and thermal Free Energies -685.247561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6072 1.0806 0.4959 4.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7739 -80.2132 -88.7972 6.8662 -2.0936 6.9786

Report data Creative Commons License
This HTML file Creative Commons License