GENERAL INFO

Title: 000156731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -3864.58309493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4618 0.2862 -0.7769 0.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1548 -191.0414 -185.6394 -0.0332 -7.0392 2.7283

JOB |

Energies

Energy Value Units
SCF Done: -3864.58318767 Eh
Zero-point correction 0.196877 Eh
Thermal correction to Energy 0.222357 Eh
Thermal correction to Enthalpy 0.223301 Eh
Thermal correction to Gibbs Free Energy 0.135720 Eh
Sum of electronic and zero-point Energies -3864.386310 Eh
Sum of electronic and thermal Energies -3864.360831 Eh
Sum of electronic and thermal Enthalpies -3864.359887 Eh
Sum of electronic and thermal Free Energies -3864.447467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3788 -0.3559 0.7931 0.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0418 -191.0879 -184.9687 -0.2407 6.8857 1.7360

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