GENERAL INFO

Title: 000145211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 2 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: -524.763255671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7801 0.8503 -0.0293 3.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7126 -64.2704 -56.9465 -2.0147 -0.0040 1.1274

JOB |

Energies

Energy Value Units
SCF Done: -524.763247586 Eh
Zero-point correction 0.126452 Eh
Thermal correction to Energy 0.135594 Eh
Thermal correction to Enthalpy 0.136539 Eh
Thermal correction to Gibbs Free Energy 0.092067 Eh
Sum of electronic and zero-point Energies -524.636795 Eh
Sum of electronic and thermal Energies -524.627653 Eh
Sum of electronic and thermal Enthalpies -524.626709 Eh
Sum of electronic and thermal Free Energies -524.671181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5535 -1.5179 0.2882 3.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3855 -63.0191 -56.9275 -4.8661 0.9887 0.9540

Report data Creative Commons License
This HTML file Creative Commons License