GENERAL INFO

Title: 000113236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 1 O 6 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: -1526.71902002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6021 6.3508 0.3804 6.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5798 -116.3756 -105.7561 -14.1330 -7.0257 -2.7691

JOB |

Energies

Energy Value Units
SCF Done: -1526.71911763 Eh
Zero-point correction 0.219563 Eh
Thermal correction to Energy 0.237330 Eh
Thermal correction to Enthalpy 0.238274 Eh
Thermal correction to Gibbs Free Energy 0.172286 Eh
Sum of electronic and zero-point Energies -1526.499554 Eh
Sum of electronic and thermal Energies -1526.481787 Eh
Sum of electronic and thermal Enthalpies -1526.480843 Eh
Sum of electronic and thermal Free Energies -1526.546832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0228 6.4806 0.0306 6.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1897 -114.6060 -104.2993 -19.3390 -7.9727 -0.9154

Report data Creative Commons License
This HTML file Creative Commons License