GENERAL INFO

Title: 000067801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 F 1 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: -307.433153216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6741 -1.4960 1.4906 2.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8859 -58.2525 -57.4925 6.6197 -2.3198 0.9292

JOB |

Energies

Energy Value Units
SCF Done: -307.433141584 Eh
Zero-point correction 0.141316 Eh
Thermal correction to Energy 0.150419 Eh
Thermal correction to Enthalpy 0.151363 Eh
Thermal correction to Gibbs Free Energy 0.103969 Eh
Sum of electronic and zero-point Energies -307.291825 Eh
Sum of electronic and thermal Energies -307.282723 Eh
Sum of electronic and thermal Enthalpies -307.281779 Eh
Sum of electronic and thermal Free Energies -307.329172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7144 1.5015 1.4385 2.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5332 -58.1440 -57.4864 9.1879 5.6680 -1.0432

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