GENERAL INFO

Title: 000271436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172053
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: -723.491611548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2901 -0.5462 -0.0008 1.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3627 -99.3446 -87.2169 -6.3137 -0.0037 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -723.491617200 Eh
Zero-point correction 0.218032 Eh
Thermal correction to Energy 0.231710 Eh
Thermal correction to Enthalpy 0.232655 Eh
Thermal correction to Gibbs Free Energy 0.175916 Eh
Sum of electronic and zero-point Energies -723.273585 Eh
Sum of electronic and thermal Energies -723.259907 Eh
Sum of electronic and thermal Enthalpies -723.258963 Eh
Sum of electronic and thermal Free Energies -723.315702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2717 -0.5871 0.0007 1.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6081 -99.7840 -87.2170 5.4544 -0.0029 -0.0115

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