GENERAL INFO

Title: 000299663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2
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: -723.441581702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7399 0.4594 -0.9530 1.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6143 -108.6041 -94.4835 0.3502 5.5166 -3.8261

JOB |

Energies

Energy Value Units
SCF Done: -723.441559510 Eh
Zero-point correction 0.215580 Eh
Thermal correction to Energy 0.229914 Eh
Thermal correction to Enthalpy 0.230858 Eh
Thermal correction to Gibbs Free Energy 0.174759 Eh
Sum of electronic and zero-point Energies -723.225979 Eh
Sum of electronic and thermal Energies -723.211646 Eh
Sum of electronic and thermal Enthalpies -723.210702 Eh
Sum of electronic and thermal Free Energies -723.266800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5221 -0.3740 1.1195 1.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7219 -109.1094 -95.5144 -3.2612 -0.5984 -1.9821

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