GENERAL INFO

Title: 000067910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 1 F 6
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: -1173.26044912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3222 -0.7369 2.2713 2.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3510 -65.0382 -58.9925 -0.0232 1.4060 -2.1543

JOB |

Energies

Energy Value Units
SCF Done: -1173.26044801 Eh
Zero-point correction 0.043920 Eh
Thermal correction to Energy 0.053925 Eh
Thermal correction to Enthalpy 0.054869 Eh
Thermal correction to Gibbs Free Energy 0.007227 Eh
Sum of electronic and zero-point Energies -1173.216528 Eh
Sum of electronic and thermal Energies -1173.206523 Eh
Sum of electronic and thermal Enthalpies -1173.205579 Eh
Sum of electronic and thermal Free Energies -1173.253221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7189 -1.7689 -1.4693 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8197 -61.6304 -62.7968 0.2344 0.6747 3.5001

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