GENERAL INFO

Title: 000067905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40852
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: -1074.12064266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2067 -2.3599 0.0336 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2013 -56.0872 -57.9288 2.3127 -0.0215 -0.0411

JOB |

Energies

Energy Value Units
SCF Done: -1074.12066921 Eh
Zero-point correction 0.052354 Eh
Thermal correction to Energy 0.061481 Eh
Thermal correction to Enthalpy 0.062425 Eh
Thermal correction to Gibbs Free Energy 0.016889 Eh
Sum of electronic and zero-point Energies -1074.068315 Eh
Sum of electronic and thermal Energies -1074.059189 Eh
Sum of electronic and thermal Enthalpies -1074.058244 Eh
Sum of electronic and thermal Free Energies -1074.103780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3220 -2.3472 -0.0044 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1647 -56.4573 -57.9296 -1.8078 -0.0028 0.0064

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