GENERAL INFO

Title: 000114096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94237
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: -873.861827868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6990 -1.6045 -2.1086 5.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1225 -106.3144 -109.0127 -5.0224 5.9742 -0.3711

JOB |

Energies

Energy Value Units
SCF Done: -873.861846867 Eh
Zero-point correction 0.227861 Eh
Thermal correction to Energy 0.243914 Eh
Thermal correction to Enthalpy 0.244858 Eh
Thermal correction to Gibbs Free Energy 0.182395 Eh
Sum of electronic and zero-point Energies -873.633986 Eh
Sum of electronic and thermal Energies -873.617933 Eh
Sum of electronic and thermal Enthalpies -873.616989 Eh
Sum of electronic and thermal Free Energies -873.679452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6980 1.6569 2.0696 5.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8737 -106.5134 -109.1123 4.6875 -5.8598 -0.4939

Report data Creative Commons License
This HTML file Creative Commons License