GENERAL INFO

Title: 000152227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 7 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: -4245.44988252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3590 -3.3731 -0.6814 3.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5882 -194.4617 -187.8771 -1.3314 3.2885 -3.8529

JOB |

Energies

Energy Value Units
SCF Done: -4245.44996419 Eh
Zero-point correction 0.131982 Eh
Thermal correction to Energy 0.156080 Eh
Thermal correction to Enthalpy 0.157024 Eh
Thermal correction to Gibbs Free Energy 0.073047 Eh
Sum of electronic and zero-point Energies -4245.317982 Eh
Sum of electronic and thermal Energies -4245.293885 Eh
Sum of electronic and thermal Enthalpies -4245.292940 Eh
Sum of electronic and thermal Free Energies -4245.376917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1896 -2.9820 -1.7430 3.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3524 -190.5437 -190.9293 -1.4856 2.8890 -4.5462

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