GENERAL INFO

Title: 000244549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149144
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: -723.446587712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1705 -3.8580 2.1143 4.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3669 -98.8800 -93.5057 -10.4716 2.8559 -4.5259

JOB |

Energies

Energy Value Units
SCF Done: -723.446618860 Eh
Zero-point correction 0.214185 Eh
Thermal correction to Energy 0.229986 Eh
Thermal correction to Enthalpy 0.230930 Eh
Thermal correction to Gibbs Free Energy 0.167732 Eh
Sum of electronic and zero-point Energies -723.232434 Eh
Sum of electronic and thermal Energies -723.216633 Eh
Sum of electronic and thermal Enthalpies -723.215689 Eh
Sum of electronic and thermal Free Energies -723.278887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6802 -4.2288 -1.8320 4.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9186 -102.0858 -93.9257 9.1658 1.8864 4.5826

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