GENERAL INFO

Title: 000267330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165242
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: -724.521325632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1829 0.4531 1.3488 4.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2466 -84.3338 -98.9507 -10.0482 4.9237 -2.1006

JOB |

Energies

Energy Value Units
SCF Done: -724.521334652 Eh
Zero-point correction 0.228240 Eh
Thermal correction to Energy 0.241877 Eh
Thermal correction to Enthalpy 0.242821 Eh
Thermal correction to Gibbs Free Energy 0.186334 Eh
Sum of electronic and zero-point Energies -724.293095 Eh
Sum of electronic and thermal Energies -724.279458 Eh
Sum of electronic and thermal Enthalpies -724.278514 Eh
Sum of electronic and thermal Free Energies -724.335001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2699 -0.5197 1.0081 4.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9562 -83.3982 -98.5091 -8.4093 -0.8807 1.9334

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