GENERAL INFO

Title: 000256459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F2N3O
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: -938.771166579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8568 -2.1815 2.3636 4.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5420 -113.5690 -107.3504 -13.9642 14.5849 0.9098

JOB |

Energies

Energy Value Units
SCF Done: -938.771111003 Eh
Zero-point correction 0.195677 Eh
Thermal correction to Energy 0.211817 Eh
Thermal correction to Enthalpy 0.212761 Eh
Thermal correction to Gibbs Free Energy 0.150217 Eh
Sum of electronic and zero-point Energies -938.575434 Eh
Sum of electronic and thermal Energies -938.559294 Eh
Sum of electronic and thermal Enthalpies -938.558350 Eh
Sum of electronic and thermal Free Energies -938.620894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9376 2.5023 -1.9018 4.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7606 -106.0384 -113.7301 -16.7421 11.3386 1.4545

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