GENERAL INFO

Title: 000136924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 3 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: -882.363575854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7914 3.8742 -0.5739 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8659 -95.5051 -81.1213 -1.3298 -3.0699 1.0146

JOB |

Energies

Energy Value Units
SCF Done: -882.363480994 Eh
Zero-point correction 0.261795 Eh
Thermal correction to Energy 0.278461 Eh
Thermal correction to Enthalpy 0.279406 Eh
Thermal correction to Gibbs Free Energy 0.214867 Eh
Sum of electronic and zero-point Energies -882.101686 Eh
Sum of electronic and thermal Energies -882.085020 Eh
Sum of electronic and thermal Enthalpies -882.084075 Eh
Sum of electronic and thermal Free Energies -882.148614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1624 -3.1745 -2.1300 3.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4868 -90.3352 -85.8986 -3.9484 1.4536 -7.2027

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