GENERAL INFO

Title: 000016994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -921.641019258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2766 1.5795 -1.0022 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2676 -86.6441 -90.7971 -1.4575 2.0328 8.3896

JOB |

Energies

Energy Value Units
SCF Done: -921.640869868 Eh
Zero-point correction 0.291698 Eh
Thermal correction to Energy 0.309549 Eh
Thermal correction to Enthalpy 0.310494 Eh
Thermal correction to Gibbs Free Energy 0.242905 Eh
Sum of electronic and zero-point Energies -921.349171 Eh
Sum of electronic and thermal Energies -921.331320 Eh
Sum of electronic and thermal Enthalpies -921.330376 Eh
Sum of electronic and thermal Free Energies -921.397965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1058 -0.9398 -1.6382 1.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8745 -80.5195 -98.1079 0.1081 -0.7136 -3.2839

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