GENERAL INFO

Title: 000136211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -783.943749925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0012 -0.0028 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8408 -56.7830 -53.8014 0.1263 0.0262 -0.4986

JOB |

Energies

Energy Value Units
SCF Done: -783.943729817 Eh
Zero-point correction 0.032955 Eh
Thermal correction to Energy 0.040837 Eh
Thermal correction to Enthalpy 0.041781 Eh
Thermal correction to Gibbs Free Energy -0.000682 Eh
Sum of electronic and zero-point Energies -783.910774 Eh
Sum of electronic and thermal Energies -783.902893 Eh
Sum of electronic and thermal Enthalpies -783.901949 Eh
Sum of electronic and thermal Free Energies -783.944412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0018 -0.0026 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8435 -56.8574 -53.7242 0.1288 0.0028 -0.1134

Report data Creative Commons License
This HTML file Creative Commons License