GENERAL INFO

Title: 000069596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 3 I 1
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: -1038.85498964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5480 -1.2139 -0.0023 1.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4537 -79.8256 -92.4399 -2.2782 -0.0078 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1038.85499942 Eh
Zero-point correction 0.081758 Eh
Thermal correction to Energy 0.092043 Eh
Thermal correction to Enthalpy 0.092987 Eh
Thermal correction to Gibbs Free Energy 0.043525 Eh
Sum of electronic and zero-point Energies -1038.773241 Eh
Sum of electronic and thermal Energies -1038.762957 Eh
Sum of electronic and thermal Enthalpies -1038.762013 Eh
Sum of electronic and thermal Free Energies -1038.811475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1041 1.6282 -0.0008 1.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1131 -81.7005 -92.4393 -8.8691 0.0032 0.0005

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