GENERAL INFO

Title: 000127884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66370
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: -873.754319966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5043 -0.2677 0.1064 5.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8815 -92.4199 -106.1895 4.3360 -4.7563 -8.2896

JOB |

Energies

Energy Value Units
SCF Done: -873.754352352 Eh
Zero-point correction 0.225417 Eh
Thermal correction to Energy 0.242280 Eh
Thermal correction to Enthalpy 0.243224 Eh
Thermal correction to Gibbs Free Energy 0.179797 Eh
Sum of electronic and zero-point Energies -873.528935 Eh
Sum of electronic and thermal Energies -873.512072 Eh
Sum of electronic and thermal Enthalpies -873.511128 Eh
Sum of electronic and thermal Free Energies -873.574555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4915 -0.1650 0.4483 5.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8011 -93.6237 -105.0157 2.8805 4.5983 9.6556

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