GENERAL INFO

Title: 000292080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2
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: -799.519019598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3559 4.9669 2.1897 6.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8548 -103.7892 -103.6582 -17.3763 -7.5117 3.7234

JOB |

Energies

Energy Value Units
SCF Done: -799.519017228 Eh
Zero-point correction 0.227026 Eh
Thermal correction to Energy 0.242822 Eh
Thermal correction to Enthalpy 0.243766 Eh
Thermal correction to Gibbs Free Energy 0.181033 Eh
Sum of electronic and zero-point Energies -799.291991 Eh
Sum of electronic and thermal Energies -799.276195 Eh
Sum of electronic and thermal Enthalpies -799.275251 Eh
Sum of electronic and thermal Free Energies -799.337984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4193 5.3479 -0.5564 6.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5087 -99.6825 -107.0114 -18.7260 2.0069 3.1817

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