GENERAL INFO

Title: 000136463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 1 F 6 P 1
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: -1475.78175728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.1334 1.5277 1.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8979 -71.6178 -68.5172 -0.0013 0.0023 0.3006

JOB |

Energies

Energy Value Units
SCF Done: -1475.78179167 Eh
Zero-point correction 0.027053 Eh
Thermal correction to Energy 0.038117 Eh
Thermal correction to Enthalpy 0.039061 Eh
Thermal correction to Gibbs Free Energy -0.012015 Eh
Sum of electronic and zero-point Energies -1475.754739 Eh
Sum of electronic and thermal Energies -1475.743675 Eh
Sum of electronic and thermal Enthalpies -1475.742731 Eh
Sum of electronic and thermal Free Energies -1475.793807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.2662 -1.5102 1.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8981 -71.6826 -68.7581 0.0006 0.0019 -0.1559

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