GENERAL INFO

Title: 000090334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 1
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: -648.340309607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5429 -0.6902 0.1331 2.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1822 -76.5724 -85.7904 -6.7413 1.0218 -4.5439

JOB |

Energies

Energy Value Units
SCF Done: -648.340360670 Eh
Zero-point correction 0.214645 Eh
Thermal correction to Energy 0.227532 Eh
Thermal correction to Enthalpy 0.228476 Eh
Thermal correction to Gibbs Free Energy 0.173166 Eh
Sum of electronic and zero-point Energies -648.125715 Eh
Sum of electronic and thermal Energies -648.112829 Eh
Sum of electronic and thermal Enthalpies -648.111885 Eh
Sum of electronic and thermal Free Energies -648.167195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4299 -0.8358 0.5972 2.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0949 -76.3661 -87.9588 7.5345 -3.3295 -1.4037

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