GENERAL INFO

Title: 000156717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 4 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: -2945.82809575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7768 0.6189 0.3151 2.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3832 -150.2802 -165.2452 0.0841 -9.1235 -0.1995

JOB |

Energies

Energy Value Units
SCF Done: -2945.82798794 Eh
Zero-point correction 0.216443 Eh
Thermal correction to Energy 0.238329 Eh
Thermal correction to Enthalpy 0.239273 Eh
Thermal correction to Gibbs Free Energy 0.162003 Eh
Sum of electronic and zero-point Energies -2945.611545 Eh
Sum of electronic and thermal Energies -2945.589659 Eh
Sum of electronic and thermal Enthalpies -2945.588714 Eh
Sum of electronic and thermal Free Energies -2945.665985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3613 1.6068 0.1925 2.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0705 -150.3435 -161.5344 0.5423 -10.6501 4.8920

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