GENERAL INFO

Title: 000267333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165239
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: -724.448993482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 1.4580 0.1083 2.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2151 -81.6912 -105.6035 -2.8496 -0.4437 1.2694

JOB |

Energies

Energy Value Units
SCF Done: -724.448988923 Eh
Zero-point correction 0.226145 Eh
Thermal correction to Energy 0.240048 Eh
Thermal correction to Enthalpy 0.240992 Eh
Thermal correction to Gibbs Free Energy 0.185426 Eh
Sum of electronic and zero-point Energies -724.222844 Eh
Sum of electronic and thermal Energies -724.208941 Eh
Sum of electronic and thermal Enthalpies -724.207997 Eh
Sum of electronic and thermal Free Energies -724.263563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5476 1.4429 0.0003 2.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7064 -81.6215 -105.6749 3.1768 0.0079 0.0072

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