GENERAL INFO

Title: 000007331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4515
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: -949.816779261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6170 6.3852 -0.8833 6.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0828 -113.7073 -120.1241 9.4952 -6.0355 -3.4023

JOB |

Energies

Energy Value Units
SCF Done: -949.816812875 Eh
Zero-point correction 0.237102 Eh
Thermal correction to Energy 0.254595 Eh
Thermal correction to Enthalpy 0.255539 Eh
Thermal correction to Gibbs Free Energy 0.189996 Eh
Sum of electronic and zero-point Energies -949.579711 Eh
Sum of electronic and thermal Energies -949.562218 Eh
Sum of electronic and thermal Enthalpies -949.561273 Eh
Sum of electronic and thermal Free Energies -949.626817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3697 -6.3382 1.4548 6.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9009 -115.8739 -120.1136 -8.2932 6.5051 -2.8006

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