GENERAL INFO

Title: 000136266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 2 F 3 P 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: -1598.45403446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3077 0.0972 -1.6841 1.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7603 -62.8266 -59.0367 0.0543 -1.1812 -0.2168

JOB |

Energies

Energy Value Units
SCF Done: -1598.45403997 Eh
Zero-point correction 0.015393 Eh
Thermal correction to Energy 0.023785 Eh
Thermal correction to Enthalpy 0.024729 Eh
Thermal correction to Gibbs Free Energy -0.019835 Eh
Sum of electronic and zero-point Energies -1598.438647 Eh
Sum of electronic and thermal Energies -1598.430255 Eh
Sum of electronic and thermal Enthalpies -1598.429311 Eh
Sum of electronic and thermal Free Energies -1598.473875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3754 -0.0007 -1.6732 1.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9964 -62.8392 -59.2476 -0.0163 -0.5617 -0.0057

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