GENERAL INFO

Title: 000068031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 1 F 5
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: -1074.13338312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5932 -2.6495 0.4013 2.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4476 -55.4264 -57.6606 1.2566 -0.1987 -0.3643

JOB |

Energies

Energy Value Units
SCF Done: -1074.13335583 Eh
Zero-point correction 0.052607 Eh
Thermal correction to Energy 0.061625 Eh
Thermal correction to Enthalpy 0.062569 Eh
Thermal correction to Gibbs Free Energy 0.016656 Eh
Sum of electronic and zero-point Energies -1074.080748 Eh
Sum of electronic and thermal Energies -1074.071731 Eh
Sum of electronic and thermal Enthalpies -1074.070786 Eh
Sum of electronic and thermal Free Energies -1074.116700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8686 2.6033 -0.0136 2.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6001 -56.1456 -57.7183 1.1670 0.0031 -0.0024

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