GENERAL INFO

Title: 000228063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4Cl5F3
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: -2751.30351291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9032 -2.1251 0.3360 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2299 -99.8122 -101.6616 0.0781 0.0777 -0.2501

JOB |

Energies

Energy Value Units
SCF Done: -2751.30340290 Eh
Zero-point correction 0.034678 Eh
Thermal correction to Energy 0.046800 Eh
Thermal correction to Enthalpy 0.047744 Eh
Thermal correction to Gibbs Free Energy -0.004915 Eh
Sum of electronic and zero-point Energies -2751.268724 Eh
Sum of electronic and thermal Energies -2751.256603 Eh
Sum of electronic and thermal Enthalpies -2751.255659 Eh
Sum of electronic and thermal Free Energies -2751.308317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8781 2.1609 -0.0019 2.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3618 -102.7246 -101.6891 1.7307 0.0038 -0.0017

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