GENERAL INFO

Title: 000127890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 1 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: -228.929335057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1500 1.9519 1.2010 2.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1207 -45.0768 -44.2696 3.5369 1.6109 -0.6318

JOB |

Energies

Energy Value Units
SCF Done: -228.929302000 Eh
Zero-point correction 0.085474 Eh
Thermal correction to Energy 0.091746 Eh
Thermal correction to Enthalpy 0.092690 Eh
Thermal correction to Gibbs Free Energy 0.052990 Eh
Sum of electronic and zero-point Energies -228.843828 Eh
Sum of electronic and thermal Energies -228.837556 Eh
Sum of electronic and thermal Enthalpies -228.836612 Eh
Sum of electronic and thermal Free Energies -228.876312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2682 1.9783 1.0262 2.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9359 -45.2484 -44.2031 6.8651 3.2594 -0.6261

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