GENERAL INFO

Title: 000098110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 4 O 2 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: -2870.66812164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0166 4.6617 1.1244 5.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5966 -159.2369 -162.4980 10.1892 5.3857 -0.6396

JOB |

Energies

Energy Value Units
SCF Done: -2870.66808132 Eh
Zero-point correction 0.213175 Eh
Thermal correction to Energy 0.234297 Eh
Thermal correction to Enthalpy 0.235241 Eh
Thermal correction to Gibbs Free Energy 0.160181 Eh
Sum of electronic and zero-point Energies -2870.454906 Eh
Sum of electronic and thermal Energies -2870.433784 Eh
Sum of electronic and thermal Enthalpies -2870.432840 Eh
Sum of electronic and thermal Free Energies -2870.507900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8582 4.0236 -1.6443 5.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6482 -153.3032 -161.0297 -8.2394 9.5191 -2.1770

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