GENERAL INFO

Title: 000270845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17Cl4O3P
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: -2759.14111013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1581 5.0038 1.2290 5.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3588 -133.4682 -138.9166 -1.4785 5.4628 6.6442

JOB |

Energies

Energy Value Units
SCF Done: -2759.14109187 Eh
Zero-point correction 0.256884 Eh
Thermal correction to Energy 0.279340 Eh
Thermal correction to Enthalpy 0.280284 Eh
Thermal correction to Gibbs Free Energy 0.197415 Eh
Sum of electronic and zero-point Energies -2758.884208 Eh
Sum of electronic and thermal Energies -2758.861752 Eh
Sum of electronic and thermal Enthalpies -2758.860808 Eh
Sum of electronic and thermal Free Energies -2758.943676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9558 -1.7052 -1.9360 5.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2460 -143.1787 -140.1541 -1.5615 -7.7278 -6.4797

Report data Creative Commons License
This HTML file Creative Commons License