GENERAL INFO

Title: 000067732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 1 F 13
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: -1985.09805027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6126 0.4845 -0.2327 0.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3960 -119.7390 -120.7083 2.7637 -1.4247 -0.4812

JOB |

Energies

Energy Value Units
SCF Done: -1985.09804196 Eh
Zero-point correction 0.067636 Eh
Thermal correction to Energy 0.087429 Eh
Thermal correction to Enthalpy 0.088373 Eh
Thermal correction to Gibbs Free Energy 0.018807 Eh
Sum of electronic and zero-point Energies -1985.030406 Eh
Sum of electronic and thermal Energies -1985.010613 Eh
Sum of electronic and thermal Enthalpies -1985.009669 Eh
Sum of electronic and thermal Free Energies -1985.079235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6389 0.5035 -0.0532 0.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3148 -119.8869 -120.9089 2.7945 -0.3703 -0.0192

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