GENERAL INFO

Title: 000077679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 Cl 15 O 4 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: -8226.26232779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0546 0.0023 0.3926 0.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3600 -320.5181 -330.4063 -0.0049 -0.0687 0.1365

JOB |

Energies

Energy Value Units
SCF Done: -8226.26220898 Eh
Zero-point correction 0.137532 Eh
Thermal correction to Energy 0.177004 Eh
Thermal correction to Enthalpy 0.177948 Eh
Thermal correction to Gibbs Free Energy 0.057474 Eh
Sum of electronic and zero-point Energies -8226.124677 Eh
Sum of electronic and thermal Energies -8226.085205 Eh
Sum of electronic and thermal Enthalpies -8226.084261 Eh
Sum of electronic and thermal Free Energies -8226.204735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 0.0259 0.3931 0.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3965 -320.4861 -330.3685 0.0604 -0.0720 0.1326

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