GENERAL INFO

Title: 000121501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 1
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: -504.106746612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7334 0.4767 -0.1277 1.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1153 -60.9339 -67.9903 10.5841 3.5922 -0.9560

JOB |

Energies

Energy Value Units
SCF Done: -504.106791964 Eh
Zero-point correction 0.190081 Eh
Thermal correction to Energy 0.201072 Eh
Thermal correction to Enthalpy 0.202017 Eh
Thermal correction to Gibbs Free Energy 0.152963 Eh
Sum of electronic and zero-point Energies -503.916711 Eh
Sum of electronic and thermal Energies -503.905720 Eh
Sum of electronic and thermal Enthalpies -503.904775 Eh
Sum of electronic and thermal Free Energies -503.953828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7184 0.4977 0.2204 1.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0634 -61.8709 -67.5425 -11.1284 1.9162 1.7694

Report data Creative Commons License
This HTML file Creative Commons License