GENERAL INFO

Title: 000020566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -2791.61319179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2104 -6.7996 -2.9333 9.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9948 -173.1464 -190.0734 23.3546 -17.7155 10.9087

JOB |

Energies

Energy Value Units
SCF Done: -2791.61320238 Eh
Zero-point correction 0.316424 Eh
Thermal correction to Energy 0.344935 Eh
Thermal correction to Enthalpy 0.345879 Eh
Thermal correction to Gibbs Free Energy 0.252882 Eh
Sum of electronic and zero-point Energies -2791.296778 Eh
Sum of electronic and thermal Energies -2791.268268 Eh
Sum of electronic and thermal Enthalpies -2791.267324 Eh
Sum of electronic and thermal Free Energies -2791.360320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1205 -6.3768 -3.8878 9.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9600 -172.1937 -187.5704 26.2963 -14.4296 10.2931

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