GENERAL INFO

Title: 000269637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163477
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: -609.248985087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1662 0.1208 0.1424 5.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0779 -62.8731 -78.5578 0.1817 2.6812 -0.3919

JOB |

Energies

Energy Value Units
SCF Done: -609.248981690 Eh
Zero-point correction 0.202848 Eh
Thermal correction to Energy 0.213977 Eh
Thermal correction to Enthalpy 0.214921 Eh
Thermal correction to Gibbs Free Energy 0.165096 Eh
Sum of electronic and zero-point Energies -609.046133 Eh
Sum of electronic and thermal Energies -609.035005 Eh
Sum of electronic and thermal Enthalpies -609.034060 Eh
Sum of electronic and thermal Free Energies -609.083886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1666 -0.0706 -0.1593 5.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1018 -62.8855 -78.5415 -0.4276 -2.5725 0.5099

Report data Creative Commons License
This HTML file Creative Commons License