GENERAL INFO

Title: 000067547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 F 29 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: -3437.03202887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8722 -0.7731 -0.6311 2.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2624 -263.6859 -266.9400 10.5348 4.9906 1.2413

JOB |

Energies

Energy Value Units
SCF Done: -3437.03211667 Eh
Zero-point correction 0.153854 Eh
Thermal correction to Energy 0.198445 Eh
Thermal correction to Enthalpy 0.199390 Eh
Thermal correction to Gibbs Free Energy 0.072768 Eh
Sum of electronic and zero-point Energies -3436.878262 Eh
Sum of electronic and thermal Energies -3436.833671 Eh
Sum of electronic and thermal Enthalpies -3436.832727 Eh
Sum of electronic and thermal Free Energies -3436.959349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9122 -0.7359 -0.5483 2.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9561 -266.6466 -265.1850 -5.6891 -7.3916 1.2147

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