GENERAL INFO

Title: 000070082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 F 19 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: -2249.22639134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5944 -0.7946 0.9553 2.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1115 -178.2063 -178.7675 6.3532 -6.5572 -2.1334

JOB |

Energies

Energy Value Units
SCF Done: -2249.22631512 Eh
Zero-point correction 0.099410 Eh
Thermal correction to Energy 0.128611 Eh
Thermal correction to Enthalpy 0.129555 Eh
Thermal correction to Gibbs Free Energy 0.037857 Eh
Sum of electronic and zero-point Energies -2249.126905 Eh
Sum of electronic and thermal Energies -2249.097704 Eh
Sum of electronic and thermal Enthalpies -2249.096760 Eh
Sum of electronic and thermal Free Energies -2249.188458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7412 -0.9281 -0.4445 2.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2413 -178.7841 -180.6460 -5.7167 -1.9392 0.2970

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