GENERAL INFO

Title: 000110790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 3 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: -2299.80040776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2775 0.0982 0.0584 0.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6876 -124.5625 -128.8284 0.3591 0.0511 0.1980

JOB |

Energies

Energy Value Units
SCF Done: -2299.80039800 Eh
Zero-point correction 0.264020 Eh
Thermal correction to Energy 0.285785 Eh
Thermal correction to Enthalpy 0.286729 Eh
Thermal correction to Gibbs Free Energy 0.206797 Eh
Sum of electronic and zero-point Energies -2299.536378 Eh
Sum of electronic and thermal Energies -2299.514613 Eh
Sum of electronic and thermal Enthalpies -2299.513669 Eh
Sum of electronic and thermal Free Energies -2299.593601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1863 0.2231 0.0730 0.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8701 -125.3784 -128.8575 1.1045 -0.0838 -0.0111

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