GENERAL INFO

Title: 000067633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 15 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: -1774.10366254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7535 -0.7271 -0.8242 2.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2542 -144.9414 -144.3520 -5.4378 -5.4802 1.7813

JOB |

Energies

Energy Value Units
SCF Done: -1774.10362447 Eh
Zero-point correction 0.077523 Eh
Thermal correction to Energy 0.100814 Eh
Thermal correction to Enthalpy 0.101758 Eh
Thermal correction to Gibbs Free Energy 0.023042 Eh
Sum of electronic and zero-point Energies -1774.026101 Eh
Sum of electronic and thermal Energies -1774.002811 Eh
Sum of electronic and thermal Enthalpies -1774.001866 Eh
Sum of electronic and thermal Free Energies -1774.080582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9089 -0.7495 -0.2787 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7712 -145.5170 -146.2007 -4.1987 -1.2166 0.5481

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