GENERAL INFO

Title: 000052618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 Cl 3 O 5 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: -2527.35392926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1682 1.6385 2.6732 3.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9046 -146.2061 -163.3085 5.4833 -0.8550 2.4220

JOB |

Energies

Energy Value Units
SCF Done: -2527.35391900 Eh
Zero-point correction 0.302771 Eh
Thermal correction to Energy 0.327544 Eh
Thermal correction to Enthalpy 0.328488 Eh
Thermal correction to Gibbs Free Energy 0.246248 Eh
Sum of electronic and zero-point Energies -2527.051148 Eh
Sum of electronic and thermal Energies -2527.026375 Eh
Sum of electronic and thermal Enthalpies -2527.025431 Eh
Sum of electronic and thermal Free Energies -2527.107671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5630 2.0610 -2.3011 3.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5486 -141.4842 -161.8264 -7.8269 2.1871 -1.8862

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