GENERAL INFO

Title: 000295888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2
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: -609.337411100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8737 0.6690 -0.1427 1.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6640 -81.2009 -76.0048 -4.4947 2.0097 1.2822

JOB |

Energies

Energy Value Units
SCF Done: -609.337398425 Eh
Zero-point correction 0.197816 Eh
Thermal correction to Energy 0.211527 Eh
Thermal correction to Enthalpy 0.212471 Eh
Thermal correction to Gibbs Free Energy 0.155953 Eh
Sum of electronic and zero-point Energies -609.139583 Eh
Sum of electronic and thermal Energies -609.125871 Eh
Sum of electronic and thermal Enthalpies -609.124927 Eh
Sum of electronic and thermal Free Energies -609.181446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8707 -0.6908 0.0282 1.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1211 -81.5989 -75.7028 -4.6418 -0.5140 -0.0552

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