GENERAL INFO

Title: 000006370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Cl 2 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: -1058.34526149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.2171 -1.6996 1.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2204 -38.3139 -34.2066 0.0000 0.0000 -0.8317

JOB |

Energies

Energy Value Units
SCF Done: -1058.34526501 Eh
Zero-point correction 0.020271 Eh
Thermal correction to Energy 0.024599 Eh
Thermal correction to Enthalpy 0.025543 Eh
Thermal correction to Gibbs Free Energy -0.008215 Eh
Sum of electronic and zero-point Energies -1058.324994 Eh
Sum of electronic and thermal Energies -1058.320666 Eh
Sum of electronic and thermal Enthalpies -1058.319722 Eh
Sum of electronic and thermal Free Energies -1058.353480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1629 1.7057 1.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2205 -38.3376 -34.1670 0.0000 0.0000 1.3786

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