GENERAL INFO

Title: 000074887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 9 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: -1139.95346483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0611 0.7707 -0.2393 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9886 -109.4900 -107.1483 1.3374 0.0677 0.4517

JOB |

Energies

Energy Value Units
SCF Done: -1139.95348594 Eh
Zero-point correction 0.101800 Eh
Thermal correction to Energy 0.118641 Eh
Thermal correction to Enthalpy 0.119585 Eh
Thermal correction to Gibbs Free Energy 0.054368 Eh
Sum of electronic and zero-point Energies -1139.851686 Eh
Sum of electronic and thermal Energies -1139.834845 Eh
Sum of electronic and thermal Enthalpies -1139.833901 Eh
Sum of electronic and thermal Free Energies -1139.899118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2315 -0.5066 0.0691 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8642 -108.9300 -107.1029 -2.6137 -0.0928 0.1265

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