GENERAL INFO

Title: 000282647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl3O3P
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: -2524.52253309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5942 -1.7001 3.7870 4.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8418 -139.8281 -162.5627 11.3567 3.8487 -12.6035

JOB |

Energies

Energy Value Units
SCF Done: -2524.52258380 Eh
Zero-point correction 0.232773 Eh
Thermal correction to Energy 0.255341 Eh
Thermal correction to Enthalpy 0.256285 Eh
Thermal correction to Gibbs Free Energy 0.178463 Eh
Sum of electronic and zero-point Energies -2524.289811 Eh
Sum of electronic and thermal Energies -2524.267243 Eh
Sum of electronic and thermal Enthalpies -2524.266299 Eh
Sum of electronic and thermal Free Energies -2524.344121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5801 1.8733 -3.7105 4.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5520 -138.3212 -163.0196 -10.7126 -4.3610 -11.5478

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