GENERAL INFO

Title: 000141430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1012.26324999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3004 -1.7183 0.0003 2.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3502 -102.4756 -81.8778 -3.4152 0.0007 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1012.26325746 Eh
Zero-point correction 0.069731 Eh
Thermal correction to Energy 0.082315 Eh
Thermal correction to Enthalpy 0.083259 Eh
Thermal correction to Gibbs Free Energy 0.030552 Eh
Sum of electronic and zero-point Energies -1012.193526 Eh
Sum of electronic and thermal Energies -1012.180943 Eh
Sum of electronic and thermal Enthalpies -1012.179998 Eh
Sum of electronic and thermal Free Energies -1012.232706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2614 1.7471 0.0003 2.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2700 -102.8047 -81.8778 -3.4777 -0.0007 -0.0003

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