GENERAL INFO

Title: 000209241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -949.946978960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0017 0.0000 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0175 -121.9445 -107.1122 0.0308 34.1584 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -949.946979108 Eh
Zero-point correction 0.238433 Eh
Thermal correction to Energy 0.255839 Eh
Thermal correction to Enthalpy 0.256783 Eh
Thermal correction to Gibbs Free Energy 0.191769 Eh
Sum of electronic and zero-point Energies -949.708546 Eh
Sum of electronic and thermal Energies -949.691140 Eh
Sum of electronic and thermal Enthalpies -949.690196 Eh
Sum of electronic and thermal Free Energies -949.755210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2902 -108.8387 -121.9459 -33.5514 -0.0017 0.0012

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