GENERAL INFO

Title: 000006372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Cl 1 F 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: -698.131604119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1568 0.0012 -1.9342 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9696 -31.0589 -26.2922 0.0001 -0.8343 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -698.131607559 Eh
Zero-point correction 0.021676 Eh
Thermal correction to Energy 0.025684 Eh
Thermal correction to Enthalpy 0.026628 Eh
Thermal correction to Gibbs Free Energy -0.005777 Eh
Sum of electronic and zero-point Energies -698.109931 Eh
Sum of electronic and thermal Energies -698.105924 Eh
Sum of electronic and thermal Enthalpies -698.104980 Eh
Sum of electronic and thermal Free Energies -698.137384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0998 -0.0017 1.9380 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9812 -31.0589 -26.3082 0.0005 1.5592 0.0007

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