GENERAL INFO

Title: 000273771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17O5P
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: -1031.48390220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9220 -0.8608 2.7059 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4514 -88.4191 -104.4286 -4.6332 -10.4289 -3.8289

JOB |

Energies

Energy Value Units
SCF Done: -1031.48390541 Eh
Zero-point correction 0.249310 Eh
Thermal correction to Energy 0.267454 Eh
Thermal correction to Enthalpy 0.268399 Eh
Thermal correction to Gibbs Free Energy 0.199077 Eh
Sum of electronic and zero-point Energies -1031.234595 Eh
Sum of electronic and thermal Energies -1031.216451 Eh
Sum of electronic and thermal Enthalpies -1031.215507 Eh
Sum of electronic and thermal Free Energies -1031.284828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 1.8034 -2.2095 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2900 -87.7549 -106.4902 -0.4798 9.5825 2.6025

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