GENERAL INFO

Title: 000138220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 6 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: -745.710204383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.2528 -0.0007 0.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0425 -49.0165 -48.6371 -0.0040 -0.0628 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -745.710205882 Eh
Zero-point correction 0.025824 Eh
Thermal correction to Energy 0.034857 Eh
Thermal correction to Enthalpy 0.035801 Eh
Thermal correction to Gibbs Free Energy -0.008854 Eh
Sum of electronic and zero-point Energies -745.684382 Eh
Sum of electronic and thermal Energies -745.675349 Eh
Sum of electronic and thermal Enthalpies -745.674405 Eh
Sum of electronic and thermal Free Energies -745.719060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.2527 0.0003 0.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0394 -49.0237 -48.6401 0.0007 -0.0912 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License