GENERAL INFO

Title: 000011643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 Cl 1 F 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: -598.969984035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2706 -2.3502 -0.0003 2.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2160 -22.6156 -23.1211 1.2351 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -598.970000662 Eh
Zero-point correction 0.029766 Eh
Thermal correction to Energy 0.033227 Eh
Thermal correction to Enthalpy 0.034171 Eh
Thermal correction to Gibbs Free Energy 0.003855 Eh
Sum of electronic and zero-point Energies -598.940234 Eh
Sum of electronic and thermal Energies -598.936774 Eh
Sum of electronic and thermal Enthalpies -598.935829 Eh
Sum of electronic and thermal Free Energies -598.966146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4106 2.3299 0.0001 2.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7716 -22.7042 -23.1211 2.3039 0.0006 -0.0004

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