GENERAL INFO

Title: 000288562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184050
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: -723.547912730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1576 3.9454 1.4940 4.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0364 -84.9327 -95.9134 -6.1662 -2.4368 1.2323

JOB |

Energies

Energy Value Units
SCF Done: -723.547885912 Eh
Zero-point correction 0.220514 Eh
Thermal correction to Energy 0.234230 Eh
Thermal correction to Enthalpy 0.235174 Eh
Thermal correction to Gibbs Free Energy 0.177554 Eh
Sum of electronic and zero-point Energies -723.327372 Eh
Sum of electronic and thermal Energies -723.313656 Eh
Sum of electronic and thermal Enthalpies -723.312712 Eh
Sum of electronic and thermal Free Energies -723.370332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1465 -4.0739 -1.1072 4.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8636 -84.8670 -95.9687 6.2127 1.6941 0.3051

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