GENERAL INFO

Title: 000202855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121058
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: -873.838699084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1048 -1.7587 2.2554 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2567 -110.6147 -105.2793 3.2204 5.1623 22.0016

JOB |

Energies

Energy Value Units
SCF Done: -873.838757326 Eh
Zero-point correction 0.227030 Eh
Thermal correction to Energy 0.243309 Eh
Thermal correction to Enthalpy 0.244253 Eh
Thermal correction to Gibbs Free Energy 0.181052 Eh
Sum of electronic and zero-point Energies -873.611728 Eh
Sum of electronic and thermal Energies -873.595449 Eh
Sum of electronic and thermal Enthalpies -873.594505 Eh
Sum of electronic and thermal Free Energies -873.657705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3672 1.6927 -2.1605 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6921 -116.6949 -101.5228 2.3354 -10.2430 17.5186

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