GENERAL INFO

Title: 000038334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -881.199492405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1888 -1.1994 4.4345 4.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9613 -86.6889 -85.0754 0.9344 4.2211 2.8181

JOB |

Energies

Energy Value Units
SCF Done: -881.199463357 Eh
Zero-point correction 0.241262 Eh
Thermal correction to Energy 0.256525 Eh
Thermal correction to Enthalpy 0.257469 Eh
Thermal correction to Gibbs Free Energy 0.199355 Eh
Sum of electronic and zero-point Energies -880.958202 Eh
Sum of electronic and thermal Energies -880.942938 Eh
Sum of electronic and thermal Enthalpies -880.941994 Eh
Sum of electronic and thermal Free Energies -881.000108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0390 -0.7564 -4.5347 4.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7346 -85.9001 -85.7914 -2.0734 4.3725 -3.4089

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