GENERAL INFO

Title: 000084619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 3 O 6 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: -2870.11175328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6130 0.8144 -9.6341 11.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9270 -178.1676 -207.8585 -12.9261 -12.0134 -4.6619

JOB |

Energies

Energy Value Units
SCF Done: -2870.11182710 Eh
Zero-point correction 0.373828 Eh
Thermal correction to Energy 0.405086 Eh
Thermal correction to Enthalpy 0.406030 Eh
Thermal correction to Gibbs Free Energy 0.300535 Eh
Sum of electronic and zero-point Energies -2869.737999 Eh
Sum of electronic and thermal Energies -2869.706741 Eh
Sum of electronic and thermal Enthalpies -2869.705797 Eh
Sum of electronic and thermal Free Energies -2869.811293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5642 3.7837 8.9288 11.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0790 -187.6980 -197.0396 16.1437 6.9554 -14.9593

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