GENERAL INFO

Title: 000101313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -947.453423591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0924 4.0998 -0.1100 4.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6622 -117.9401 -123.7030 -11.0924 0.2731 -0.1359

JOB |

Energies

Energy Value Units
SCF Done: -947.453422818 Eh
Zero-point correction 0.192856 Eh
Thermal correction to Energy 0.206686 Eh
Thermal correction to Enthalpy 0.207631 Eh
Thermal correction to Gibbs Free Energy 0.151709 Eh
Sum of electronic and zero-point Energies -947.260566 Eh
Sum of electronic and thermal Energies -947.246736 Eh
Sum of electronic and thermal Enthalpies -947.245792 Eh
Sum of electronic and thermal Free Energies -947.301714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1058 -4.0976 0.0249 4.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6494 -117.6718 -123.7057 -11.0549 0.0782 -0.0502

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