GENERAL INFO

Title: 000121613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 F 25 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: -3040.43193884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8756 0.6390 0.6960 1.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0084 -249.0120 -244.2887 -3.4393 -2.3108 -0.8073

JOB |

Energies

Energy Value Units
SCF Done: -3040.43191260 Eh
Zero-point correction 0.188856 Eh
Thermal correction to Energy 0.228997 Eh
Thermal correction to Enthalpy 0.229941 Eh
Thermal correction to Gibbs Free Energy 0.114318 Eh
Sum of electronic and zero-point Energies -3040.243057 Eh
Sum of electronic and thermal Energies -3040.202916 Eh
Sum of electronic and thermal Enthalpies -3040.201972 Eh
Sum of electronic and thermal Free Energies -3040.317594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9706 -0.7231 -0.4403 1.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1874 -250.0967 -244.3236 1.6973 0.6230 0.5380

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