GENERAL INFO

Title: 000197765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 1 F 2 P 1 S 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: -1398.64988234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1050 1.0280 0.0022 1.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3125 -51.3047 -51.7405 -0.0444 0.0006 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1398.64990548 Eh
Zero-point correction 0.007967 Eh
Thermal correction to Energy 0.014219 Eh
Thermal correction to Enthalpy 0.015164 Eh
Thermal correction to Gibbs Free Energy -0.023427 Eh
Sum of electronic and zero-point Energies -1398.641938 Eh
Sum of electronic and thermal Energies -1398.635686 Eh
Sum of electronic and thermal Enthalpies -1398.634742 Eh
Sum of electronic and thermal Free Energies -1398.673333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2923 -0.9909 -0.0016 1.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3971 -51.7075 -51.7405 0.4743 0.0067 0.0017

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