GENERAL INFO

Title: 000258043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.492220156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6665 5.4654 1.6724 5.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5741 -101.6926 -100.3113 18.7588 4.5384 2.0759

JOB |

Energies

Energy Value Units
SCF Done: -761.492229078 Eh
Zero-point correction 0.224117 Eh
Thermal correction to Energy 0.238512 Eh
Thermal correction to Enthalpy 0.239456 Eh
Thermal correction to Gibbs Free Energy 0.182165 Eh
Sum of electronic and zero-point Energies -761.268112 Eh
Sum of electronic and thermal Energies -761.253718 Eh
Sum of electronic and thermal Enthalpies -761.252773 Eh
Sum of electronic and thermal Free Energies -761.310064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6311 -5.6923 0.5573 5.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0961 -99.4950 -102.3874 -18.1262 1.9888 3.7758

Report data Creative Commons License
This HTML file Creative Commons License