GENERAL INFO

Title: 000015335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 3 F 5
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: -1992.85266339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1862 -0.3723 -0.7495 0.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1949 -80.0561 -80.6435 -1.3729 0.8534 -1.1568

JOB |

Energies

Energy Value Units
SCF Done: -1992.85268738 Eh
Zero-point correction 0.032309 Eh
Thermal correction to Energy 0.043694 Eh
Thermal correction to Enthalpy 0.044638 Eh
Thermal correction to Gibbs Free Energy -0.006202 Eh
Sum of electronic and zero-point Energies -1992.820379 Eh
Sum of electronic and thermal Energies -1992.808993 Eh
Sum of electronic and thermal Enthalpies -1992.808049 Eh
Sum of electronic and thermal Free Energies -1992.858889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 0.2365 0.8139 0.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8722 -81.8488 -81.4907 3.2265 -0.8043 -0.5573

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