GENERAL INFO

Title: 000139588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 1 F 2 O 1 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: -1075.80098031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0652 0.0002 -0.5007 1.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2750 -42.9408 -46.0459 0.0016 -0.7167 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1075.80097832 Eh
Zero-point correction 0.009609 Eh
Thermal correction to Energy 0.015428 Eh
Thermal correction to Enthalpy 0.016372 Eh
Thermal correction to Gibbs Free Energy -0.020694 Eh
Sum of electronic and zero-point Energies -1075.791369 Eh
Sum of electronic and thermal Energies -1075.785551 Eh
Sum of electronic and thermal Enthalpies -1075.784606 Eh
Sum of electronic and thermal Free Energies -1075.821672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1235 -0.3512 0.0001 1.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1938 -45.7644 -42.9408 -1.4326 0.0001 0.0000

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