GENERAL INFO

Title: 000238530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O
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: -724.437503479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5855 4.9177 0.6663 4.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0788 -94.1213 -104.1864 3.9682 1.9127 -1.2526

JOB |

Energies

Energy Value Units
SCF Done: -724.437505786 Eh
Zero-point correction 0.224983 Eh
Thermal correction to Energy 0.239229 Eh
Thermal correction to Enthalpy 0.240174 Eh
Thermal correction to Gibbs Free Energy 0.181644 Eh
Sum of electronic and zero-point Energies -724.212523 Eh
Sum of electronic and thermal Energies -724.198276 Eh
Sum of electronic and thermal Enthalpies -724.197332 Eh
Sum of electronic and thermal Free Energies -724.255862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6064 -4.8998 -0.7709 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0301 -94.1841 -104.2898 -3.8240 -1.7253 -1.1440

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