GENERAL INFO

Title: 000153394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98260
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: -873.699614422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7116 3.3759 -4.3959 6.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1452 -106.1270 -106.9198 -18.2659 -0.4206 0.6555

JOB |

Energies

Energy Value Units
SCF Done: -873.699640406 Eh
Zero-point correction 0.225246 Eh
Thermal correction to Energy 0.241461 Eh
Thermal correction to Enthalpy 0.242406 Eh
Thermal correction to Gibbs Free Energy 0.179417 Eh
Sum of electronic and zero-point Energies -873.474395 Eh
Sum of electronic and thermal Energies -873.458179 Eh
Sum of electronic and thermal Enthalpies -873.457235 Eh
Sum of electronic and thermal Free Energies -873.520224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4244 -3.0424 4.7895 6.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3513 -104.4882 -107.8982 18.3600 -1.3105 0.0491

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