GENERAL INFO

Title: 000051978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 1 N 2
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: -748.459671548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2442 3.9030 1.5226 5.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5578 -110.9745 -91.0509 17.6673 1.1448 -5.4894

JOB |

Energies

Energy Value Units
SCF Done: -748.459665781 Eh
Zero-point correction 0.212059 Eh
Thermal correction to Energy 0.226903 Eh
Thermal correction to Enthalpy 0.227847 Eh
Thermal correction to Gibbs Free Energy 0.168016 Eh
Sum of electronic and zero-point Energies -748.247607 Eh
Sum of electronic and thermal Energies -748.232763 Eh
Sum of electronic and thermal Enthalpies -748.231819 Eh
Sum of electronic and thermal Free Energies -748.291650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3883 -3.8542 1.2046 5.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7220 -112.8564 -90.5413 16.4735 -0.1780 5.1517

Report data Creative Commons License
This HTML file Creative Commons License