GENERAL INFO

Title: 000276561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174627
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: -724.430305235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6934 -5.4443 -0.0002 5.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8210 -93.6870 -102.7859 4.9522 -0.0005 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -724.430304649 Eh
Zero-point correction 0.226579 Eh
Thermal correction to Energy 0.239804 Eh
Thermal correction to Enthalpy 0.240748 Eh
Thermal correction to Gibbs Free Energy 0.185963 Eh
Sum of electronic and zero-point Energies -724.203725 Eh
Sum of electronic and thermal Energies -724.190500 Eh
Sum of electronic and thermal Enthalpies -724.189556 Eh
Sum of electronic and thermal Free Energies -724.244341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6843 -5.4471 0.0003 5.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7978 -93.8177 -102.7859 -4.9868 -0.0004 0.0004

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