GENERAL INFO

Title: 000251086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.476777520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4720 -2.5904 -0.0073 2.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7328 -70.8692 -92.8339 4.7889 -0.0144 -0.0247

JOB |

Energies

Energy Value Units
SCF Done: -685.476776763 Eh
Zero-point correction 0.213076 Eh
Thermal correction to Energy 0.227110 Eh
Thermal correction to Enthalpy 0.228054 Eh
Thermal correction to Gibbs Free Energy 0.172055 Eh
Sum of electronic and zero-point Energies -685.263701 Eh
Sum of electronic and thermal Energies -685.249667 Eh
Sum of electronic and thermal Enthalpies -685.248722 Eh
Sum of electronic and thermal Free Energies -685.304721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4524 2.6014 0.0079 2.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2912 -70.7999 -92.8339 -4.3641 0.0144 -0.0189

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