GENERAL INFO

Title: 000078977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 3 F 7
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: -2230.41430105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5330 0.9002 -0.1214 1.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6789 -99.4065 -95.5051 -2.0372 -0.5263 -1.0549

JOB |

Energies

Energy Value Units
SCF Done: -2230.41423747 Eh
Zero-point correction 0.043368 Eh
Thermal correction to Energy 0.057662 Eh
Thermal correction to Enthalpy 0.058606 Eh
Thermal correction to Gibbs Free Energy 0.001636 Eh
Sum of electronic and zero-point Energies -2230.370870 Eh
Sum of electronic and thermal Energies -2230.356576 Eh
Sum of electronic and thermal Enthalpies -2230.355631 Eh
Sum of electronic and thermal Free Energies -2230.412602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6268 0.7539 0.3834 1.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9348 -96.8576 -99.2954 -0.4650 -2.1995 -2.3918

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