GENERAL INFO

Title: 000116765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 1 F 8
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: -1410.83624106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1092 0.9257 -1.8573 2.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0276 -80.6061 -77.1106 -0.0904 -0.9118 -0.9999

JOB |

Energies

Energy Value Units
SCF Done: -1410.83629841 Eh
Zero-point correction 0.055146 Eh
Thermal correction to Energy 0.068016 Eh
Thermal correction to Enthalpy 0.068960 Eh
Thermal correction to Gibbs Free Energy 0.014546 Eh
Sum of electronic and zero-point Energies -1410.781153 Eh
Sum of electronic and thermal Energies -1410.768283 Eh
Sum of electronic and thermal Enthalpies -1410.767338 Eh
Sum of electronic and thermal Free Energies -1410.821753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1916 1.1523 -1.7184 2.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0496 -80.5991 -77.4987 -0.1174 -0.8822 -1.2201

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