GENERAL INFO

Title: 000121220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 Cl 1 F 3 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: -1172.97873208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3724 0.7217 0.0000 0.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6097 -87.3577 -80.5845 2.7834 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1172.97876476 Eh
Zero-point correction 0.060628 Eh
Thermal correction to Energy 0.072810 Eh
Thermal correction to Enthalpy 0.073754 Eh
Thermal correction to Gibbs Free Energy 0.021547 Eh
Sum of electronic and zero-point Energies -1172.918137 Eh
Sum of electronic and thermal Energies -1172.905955 Eh
Sum of electronic and thermal Enthalpies -1172.905011 Eh
Sum of electronic and thermal Free Energies -1172.957218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5338 -0.6128 0.0000 0.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0712 -90.2950 -80.5854 -8.1101 0.0002 0.0001

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