GENERAL INFO

Title: 000034383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21275
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: -2230.40407754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4819 0.0187 0.2048 0.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9625 -99.1229 -97.6642 -2.2586 -4.0081 0.6314

JOB |

Energies

Energy Value Units
SCF Done: -2230.40395240 Eh
Zero-point correction 0.042977 Eh
Thermal correction to Energy 0.057408 Eh
Thermal correction to Enthalpy 0.058352 Eh
Thermal correction to Gibbs Free Energy 0.000828 Eh
Sum of electronic and zero-point Energies -2230.360975 Eh
Sum of electronic and thermal Energies -2230.346545 Eh
Sum of electronic and thermal Enthalpies -2230.345600 Eh
Sum of electronic and thermal Free Energies -2230.403124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5090 -0.0626 0.1023 0.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7288 -99.7512 -99.3626 -1.9429 -4.1976 -0.4669

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