GENERAL INFO

Title: 000074309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 11 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: -1377.51331406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1248 -0.6580 0.1236 1.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0005 -126.7888 -124.4783 -0.5113 -0.1749 0.7057

JOB |

Energies

Energy Value Units
SCF Done: -1377.51336230 Eh
Zero-point correction 0.112791 Eh
Thermal correction to Energy 0.132617 Eh
Thermal correction to Enthalpy 0.133561 Eh
Thermal correction to Gibbs Free Energy 0.061644 Eh
Sum of electronic and zero-point Energies -1377.400572 Eh
Sum of electronic and thermal Energies -1377.380746 Eh
Sum of electronic and thermal Enthalpies -1377.379801 Eh
Sum of electronic and thermal Free Energies -1377.451718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2417 -0.4152 -0.0019 1.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3709 -126.7068 -124.3324 -1.9782 -0.1299 0.3673

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