GENERAL INFO

Title: 000298752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.847230448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5314 2.8860 -0.0026 2.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7324 -129.4612 -109.6924 -15.2032 0.0114 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -949.847229549 Eh
Zero-point correction 0.237796 Eh
Thermal correction to Energy 0.253093 Eh
Thermal correction to Enthalpy 0.254038 Eh
Thermal correction to Gibbs Free Energy 0.193850 Eh
Sum of electronic and zero-point Energies -949.609434 Eh
Sum of electronic and thermal Energies -949.594136 Eh
Sum of electronic and thermal Enthalpies -949.593192 Eh
Sum of electronic and thermal Free Energies -949.653380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5413 -2.8842 0.0004 2.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8274 -129.3308 -109.6924 15.3196 -0.0009 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License