GENERAL INFO

Title: 000212244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125496
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: -724.500571549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7375 -1.9259 -0.2181 2.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6324 -97.5408 -101.7792 -8.3115 -1.7885 -3.7924

JOB |

Energies

Energy Value Units
SCF Done: -724.500564455 Eh
Zero-point correction 0.227227 Eh
Thermal correction to Energy 0.240812 Eh
Thermal correction to Enthalpy 0.241756 Eh
Thermal correction to Gibbs Free Energy 0.186843 Eh
Sum of electronic and zero-point Energies -724.273337 Eh
Sum of electronic and thermal Energies -724.259753 Eh
Sum of electronic and thermal Enthalpies -724.258808 Eh
Sum of electronic and thermal Free Energies -724.313722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7104 -1.9528 -0.1921 2.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5461 -97.7195 -101.6878 -8.1005 -1.7248 -3.8311

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