GENERAL INFO

Title: 000050376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -2566.60586876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4490 -3.3853 0.5940 3.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0407 -146.7771 -164.0209 -0.3899 9.6566 6.6183

JOB |

Energies

Energy Value Units
SCF Done: -2566.60588672 Eh
Zero-point correction 0.331440 Eh
Thermal correction to Energy 0.359398 Eh
Thermal correction to Enthalpy 0.360342 Eh
Thermal correction to Gibbs Free Energy 0.266711 Eh
Sum of electronic and zero-point Energies -2566.274447 Eh
Sum of electronic and thermal Energies -2566.246489 Eh
Sum of electronic and thermal Enthalpies -2566.245544 Eh
Sum of electronic and thermal Free Energies -2566.339175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3136 3.4384 0.3054 3.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9651 -146.7663 -162.6710 -0.5020 -9.2934 -8.0049

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