GENERAL INFO

Title: 000276334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16ClO4P
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: -1377.64102228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0247 0.7687 1.5209 1.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2628 -97.8344 -97.9503 13.5452 4.1393 -3.0944

JOB |

Energies

Energy Value Units
SCF Done: -1377.64095796 Eh
Zero-point correction 0.230757 Eh
Thermal correction to Energy 0.248769 Eh
Thermal correction to Enthalpy 0.249713 Eh
Thermal correction to Gibbs Free Energy 0.181397 Eh
Sum of electronic and zero-point Energies -1377.410201 Eh
Sum of electronic and thermal Energies -1377.392189 Eh
Sum of electronic and thermal Enthalpies -1377.391245 Eh
Sum of electronic and thermal Free Energies -1377.459561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3882 -0.2577 -1.6396 1.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5841 -86.5684 -104.4710 -6.7556 8.8872 -5.0965

Report data Creative Commons License
This HTML file Creative Commons License