GENERAL INFO

Title: 000291625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181724
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: -724.448780394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4037 -0.8145 -0.0528 1.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0069 -89.1633 -102.6116 -4.8157 -0.5321 0.9756

JOB |

Energies

Energy Value Units
SCF Done: -724.448767388 Eh
Zero-point correction 0.224623 Eh
Thermal correction to Energy 0.237810 Eh
Thermal correction to Enthalpy 0.238754 Eh
Thermal correction to Gibbs Free Energy 0.185403 Eh
Sum of electronic and zero-point Energies -724.224144 Eh
Sum of electronic and thermal Energies -724.210957 Eh
Sum of electronic and thermal Enthalpies -724.210013 Eh
Sum of electronic and thermal Free Energies -724.263365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4489 0.7336 0.0020 1.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0078 -89.6738 -102.6802 -4.7153 -0.0030 0.0066

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