GENERAL INFO

Title: 000266979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165481
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: -761.534549142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8812 0.3818 -3.0641 3.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9208 -104.5728 -101.3187 -7.1641 -4.2466 13.3547

JOB |

Energies

Energy Value Units
SCF Done: -761.534525260 Eh
Zero-point correction 0.222891 Eh
Thermal correction to Energy 0.238182 Eh
Thermal correction to Enthalpy 0.239126 Eh
Thermal correction to Gibbs Free Energy 0.178796 Eh
Sum of electronic and zero-point Energies -761.311635 Eh
Sum of electronic and thermal Energies -761.296343 Eh
Sum of electronic and thermal Enthalpies -761.295399 Eh
Sum of electronic and thermal Free Energies -761.355729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8587 -0.2753 -3.0815 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3090 -99.4433 -107.4053 -7.5885 -2.4276 12.4294

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