GENERAL INFO

Title: 000298826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17O3P
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: -881.178678522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3030 -0.0051 -4.8034 7.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3112 -84.9109 -82.7219 -0.0186 -15.2976 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -881.178667855 Eh
Zero-point correction 0.242419 Eh
Thermal correction to Energy 0.256583 Eh
Thermal correction to Enthalpy 0.257527 Eh
Thermal correction to Gibbs Free Energy 0.202619 Eh
Sum of electronic and zero-point Energies -880.936249 Eh
Sum of electronic and thermal Energies -880.922085 Eh
Sum of electronic and thermal Enthalpies -880.921141 Eh
Sum of electronic and thermal Free Energies -880.976049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2580 -0.0008 4.8527 7.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5638 -84.9111 -83.3614 -0.0024 14.8919 -0.0003

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