GENERAL INFO

Title: 000180278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 6 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: -3903.84156501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9426 0.0384 -1.5243 5.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4938 -199.6239 -199.9967 -3.1389 7.4609 -0.4307

JOB |

Energies

Energy Value Units
SCF Done: -3903.84150929 Eh
Zero-point correction 0.224765 Eh
Thermal correction to Energy 0.252025 Eh
Thermal correction to Enthalpy 0.252969 Eh
Thermal correction to Gibbs Free Energy 0.160474 Eh
Sum of electronic and zero-point Energies -3903.616744 Eh
Sum of electronic and thermal Energies -3903.589484 Eh
Sum of electronic and thermal Enthalpies -3903.588540 Eh
Sum of electronic and thermal Free Energies -3903.681036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0198 5.1228 0.7120 5.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9141 -177.9965 -196.8806 -0.0335 0.0118 -11.0707

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