GENERAL INFO

Title: 000053230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1023.50471443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6945 -0.0001 -0.0001 9.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7879 -134.7878 -126.2708 0.0001 -0.0005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1023.50471443 Eh
Zero-point correction 0.206146 Eh
Thermal correction to Energy 0.220171 Eh
Thermal correction to Enthalpy 0.221116 Eh
Thermal correction to Gibbs Free Energy 0.165246 Eh
Sum of electronic and zero-point Energies -1023.298569 Eh
Sum of electronic and thermal Energies -1023.284543 Eh
Sum of electronic and thermal Enthalpies -1023.283599 Eh
Sum of electronic and thermal Free Energies -1023.339468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6945 0.0000 0.0001 9.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7914 -134.7878 -126.2708 -0.0001 0.0008 0.0010

Report data Creative Commons License
This HTML file Creative Commons License