GENERAL INFO

Title: 000076737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 F 31 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: -3674.59227019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 1.8953 1.1807 2.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.5399 -268.9530 -280.1418 -4.6420 -3.5513 7.8917

JOB |

Energies

Energy Value Units
SCF Done: -3674.59221094 Eh
Zero-point correction 0.164694 Eh
Thermal correction to Energy 0.212241 Eh
Thermal correction to Enthalpy 0.213185 Eh
Thermal correction to Gibbs Free Energy 0.079005 Eh
Sum of electronic and zero-point Energies -3674.427517 Eh
Sum of electronic and thermal Energies -3674.379970 Eh
Sum of electronic and thermal Enthalpies -3674.379026 Eh
Sum of electronic and thermal Free Energies -3674.513206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1257 -2.0724 -1.0159 2.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.2345 -274.6842 -281.8585 8.8232 4.7451 4.5055

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