GENERAL INFO

Title: 000156033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -1100.92993098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0025 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5610 -150.4143 -139.3920 -0.9591 -0.0021 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1100.92992951 Eh
Zero-point correction 0.237647 Eh
Thermal correction to Energy 0.256151 Eh
Thermal correction to Enthalpy 0.257095 Eh
Thermal correction to Gibbs Free Energy 0.189148 Eh
Sum of electronic and zero-point Energies -1100.692282 Eh
Sum of electronic and thermal Energies -1100.673779 Eh
Sum of electronic and thermal Enthalpies -1100.672834 Eh
Sum of electronic and thermal Free Energies -1100.740781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0025 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5689 -150.4063 -139.3921 1.2214 -0.0021 -0.0040

Report data Creative Commons License
This HTML file Creative Commons License