GENERAL INFO

Title: 000067906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 5 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: -667.584323427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3734 -0.1973 -0.0007 0.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0751 -50.9635 -49.4606 -2.1974 -0.0007 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -667.584328095 Eh
Zero-point correction 0.031420 Eh
Thermal correction to Energy 0.039868 Eh
Thermal correction to Enthalpy 0.040812 Eh
Thermal correction to Gibbs Free Energy -0.002590 Eh
Sum of electronic and zero-point Energies -667.552909 Eh
Sum of electronic and thermal Energies -667.544460 Eh
Sum of electronic and thermal Enthalpies -667.543516 Eh
Sum of electronic and thermal Free Energies -667.586918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3588 0.2227 0.0008 0.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8414 -51.2927 -49.4606 2.3595 0.0005 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License