GENERAL INFO

Title: 000224857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N2O4
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: -1178.24487761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0012 -0.0002 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8653 -161.1989 -153.5891 -0.0004 -0.0320 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1178.24487761 Eh
Zero-point correction 0.271253 Eh
Thermal correction to Energy 0.291997 Eh
Thermal correction to Enthalpy 0.292941 Eh
Thermal correction to Gibbs Free Energy 0.219217 Eh
Sum of electronic and zero-point Energies -1177.973625 Eh
Sum of electronic and thermal Energies -1177.952881 Eh
Sum of electronic and thermal Enthalpies -1177.951937 Eh
Sum of electronic and thermal Free Energies -1178.025661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0012 0.0002 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8652 -161.1989 -153.5891 0.0005 0.0320 0.0006

Report data Creative Commons License
This HTML file Creative Commons License