GENERAL INFO

Title: 000165798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 4
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: -873.790870167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2154 2.0488 0.6937 3.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9484 -94.1504 -105.4791 -5.8171 -3.8056 -3.2210

JOB |

Energies

Energy Value Units
SCF Done: -873.790883796 Eh
Zero-point correction 0.225602 Eh
Thermal correction to Energy 0.242496 Eh
Thermal correction to Enthalpy 0.243440 Eh
Thermal correction to Gibbs Free Energy 0.180316 Eh
Sum of electronic and zero-point Energies -873.565282 Eh
Sum of electronic and thermal Energies -873.548388 Eh
Sum of electronic and thermal Enthalpies -873.547444 Eh
Sum of electronic and thermal Free Energies -873.610568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3163 -1.9515 -0.4614 3.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9756 -93.5739 -104.8353 5.1909 2.8939 -2.7160

Report data Creative Commons License
This HTML file Creative Commons License