GENERAL INFO

Title: 000276335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18ClO4P
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: -1416.89256017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8149 -1.9460 -0.7167 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8274 -99.7891 -101.5215 8.7286 -15.7978 9.3614

JOB |

Energies

Energy Value Units
SCF Done: -1416.89246721 Eh
Zero-point correction 0.258484 Eh
Thermal correction to Energy 0.277070 Eh
Thermal correction to Enthalpy 0.278014 Eh
Thermal correction to Gibbs Free Energy 0.208711 Eh
Sum of electronic and zero-point Energies -1416.633983 Eh
Sum of electronic and thermal Energies -1416.615398 Eh
Sum of electronic and thermal Enthalpies -1416.614453 Eh
Sum of electronic and thermal Free Energies -1416.683756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3831 1.5645 -0.7800 2.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4587 -92.6315 -114.3383 3.8769 14.8648 -4.9581

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