GENERAL INFO

Title: 000185694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 1 I 1 N 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: -397.188286317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8431 2.2606 0.0042 3.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3549 -61.2200 -71.0317 -5.2776 -0.0123 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -397.188245169 Eh
Zero-point correction 0.096538 Eh
Thermal correction to Energy 0.105004 Eh
Thermal correction to Enthalpy 0.105948 Eh
Thermal correction to Gibbs Free Energy 0.061716 Eh
Sum of electronic and zero-point Energies -397.091707 Eh
Sum of electronic and thermal Energies -397.083241 Eh
Sum of electronic and thermal Enthalpies -397.082297 Eh
Sum of electronic and thermal Free Energies -397.126530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9970 2.0527 0.0019 3.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9128 -61.7022 -71.0317 -8.2593 -0.0093 -0.0136

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