GENERAL INFO

Title: 000292346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O
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: -610.293686402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3373 0.4787 -0.3452 2.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7981 -75.9059 -83.4538 -5.3700 4.6132 -6.7083

JOB |

Energies

Energy Value Units
SCF Done: -610.293659774 Eh
Zero-point correction 0.208026 Eh
Thermal correction to Energy 0.220949 Eh
Thermal correction to Enthalpy 0.221893 Eh
Thermal correction to Gibbs Free Energy 0.168179 Eh
Sum of electronic and zero-point Energies -610.085634 Eh
Sum of electronic and thermal Energies -610.072711 Eh
Sum of electronic and thermal Enthalpies -610.071766 Eh
Sum of electronic and thermal Free Energies -610.125480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3736 0.3964 0.1423 2.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2787 -70.8881 -87.3516 7.6185 0.6590 0.8077

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