GENERAL INFO

Title: 000006389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 3 F 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: -1517.71265974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0003 -0.5981 0.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6673 -47.6681 -49.7204 0.0011 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1517.71266018 Eh
Zero-point correction 0.009975 Eh
Thermal correction to Energy 0.015457 Eh
Thermal correction to Enthalpy 0.016401 Eh
Thermal correction to Gibbs Free Energy -0.020463 Eh
Sum of electronic and zero-point Energies -1517.702685 Eh
Sum of electronic and thermal Energies -1517.697203 Eh
Sum of electronic and thermal Enthalpies -1517.696259 Eh
Sum of electronic and thermal Free Energies -1517.733123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0007 -0.5981 0.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6667 -47.6687 -49.9476 0.0006 -0.0001 0.0004

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