GENERAL INFO

Title: 000078980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 1 F 3 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: -847.358027707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8157 -1.3886 -1.6411 2.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5108 -61.4001 -59.0169 -2.2477 0.0864 -0.5417

JOB |

Energies

Energy Value Units
SCF Done: -847.358067326 Eh
Zero-point correction 0.030547 Eh
Thermal correction to Energy 0.038152 Eh
Thermal correction to Enthalpy 0.039096 Eh
Thermal correction to Gibbs Free Energy -0.004258 Eh
Sum of electronic and zero-point Energies -847.327520 Eh
Sum of electronic and thermal Energies -847.319916 Eh
Sum of electronic and thermal Enthalpies -847.318972 Eh
Sum of electronic and thermal Free Energies -847.362325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 -1.2602 -1.6083 2.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3749 -63.4167 -59.0826 -0.1525 1.9252 -0.7095

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