GENERAL INFO

Title: 000164044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 Cl 2 O 4 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: -1994.04177156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5568 1.1692 4.8507 5.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0894 -139.4164 -134.8458 -2.1327 -21.1778 -4.8714

JOB |

Energies

Energy Value Units
SCF Done: -1994.04161560 Eh
Zero-point correction 0.333166 Eh
Thermal correction to Energy 0.356074 Eh
Thermal correction to Enthalpy 0.357019 Eh
Thermal correction to Gibbs Free Energy 0.275292 Eh
Sum of electronic and zero-point Energies -1993.708450 Eh
Sum of electronic and thermal Energies -1993.685541 Eh
Sum of electronic and thermal Enthalpies -1993.684597 Eh
Sum of electronic and thermal Free Energies -1993.766323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4510 -1.4047 4.8215 5.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9299 -140.4692 -133.8427 -0.8006 17.0472 7.7723

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