GENERAL INFO

Title: 000041500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 2
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: -723.539269341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0165 1.3925 1.2366 2.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0791 -90.3589 -90.7313 9.1715 9.3503 6.7083

JOB |

Energies

Energy Value Units
SCF Done: -723.539247449 Eh
Zero-point correction 0.219600 Eh
Thermal correction to Energy 0.233766 Eh
Thermal correction to Enthalpy 0.234710 Eh
Thermal correction to Gibbs Free Energy 0.177146 Eh
Sum of electronic and zero-point Energies -723.319647 Eh
Sum of electronic and thermal Energies -723.305482 Eh
Sum of electronic and thermal Enthalpies -723.304538 Eh
Sum of electronic and thermal Free Energies -723.362102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0845 1.8067 0.2468 2.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8507 -85.2980 -97.1902 -12.5698 -1.3985 1.0309

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