GENERAL INFO

Title: 000156131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 3 O 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: -2756.46629448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4495 -0.1797 -1.0271 1.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1266 -204.8934 -179.0077 5.6478 14.5206 6.2226

JOB |

Energies

Energy Value Units
SCF Done: -2756.46619970 Eh
Zero-point correction 0.330598 Eh
Thermal correction to Energy 0.358823 Eh
Thermal correction to Enthalpy 0.359767 Eh
Thermal correction to Gibbs Free Energy 0.264868 Eh
Sum of electronic and zero-point Energies -2756.135601 Eh
Sum of electronic and thermal Energies -2756.107377 Eh
Sum of electronic and thermal Enthalpies -2756.106433 Eh
Sum of electronic and thermal Free Energies -2756.201332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4061 -0.0108 -1.0598 1.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1340 -201.6757 -180.3715 7.3156 13.7999 9.1065

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