GENERAL INFO

Title: 000061105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 4 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: -2016.34630594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.0002 -1.7983 1.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1952 -67.4673 -66.6730 -0.0005 -0.0379 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2016.34633192 Eh
Zero-point correction 0.028707 Eh
Thermal correction to Energy 0.036676 Eh
Thermal correction to Enthalpy 0.037620 Eh
Thermal correction to Gibbs Free Energy -0.005754 Eh
Sum of electronic and zero-point Energies -2016.317625 Eh
Sum of electronic and thermal Energies -2016.309656 Eh
Sum of electronic and thermal Enthalpies -2016.308712 Eh
Sum of electronic and thermal Free Energies -2016.352085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1114 0.0002 -1.7949 1.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1822 -67.4673 -67.0223 -0.0005 -0.1710 0.0000

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