GENERAL INFO

Title: 000137522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 10 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: -1563.44346102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0001 -0.0008 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3503 -145.9975 -125.9691 -0.0001 2.2398 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1563.44346089 Eh
Zero-point correction 0.101936 Eh
Thermal correction to Energy 0.121500 Eh
Thermal correction to Enthalpy 0.122444 Eh
Thermal correction to Gibbs Free Energy 0.053306 Eh
Sum of electronic and zero-point Energies -1563.341525 Eh
Sum of electronic and thermal Energies -1563.321961 Eh
Sum of electronic and thermal Enthalpies -1563.321017 Eh
Sum of electronic and thermal Free Energies -1563.390155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0001 0.0008 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3564 -145.9975 -125.9631 0.0000 2.2122 0.0014

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