GENERAL INFO

Title: 000225005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21O6P
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: -1375.39261069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5650 -2.5544 -2.6273 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6155 -126.7357 -131.9828 -13.8609 -7.5266 -4.0849

JOB |

Energies

Energy Value Units
SCF Done: -1375.39246897 Eh
Zero-point correction 0.338083 Eh
Thermal correction to Energy 0.362458 Eh
Thermal correction to Enthalpy 0.363402 Eh
Thermal correction to Gibbs Free Energy 0.278360 Eh
Sum of electronic and zero-point Energies -1375.054386 Eh
Sum of electronic and thermal Energies -1375.030011 Eh
Sum of electronic and thermal Enthalpies -1375.029067 Eh
Sum of electronic and thermal Free Energies -1375.114109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5850 2.1762 2.1128 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4915 -131.9315 -134.3877 10.9907 2.2269 -7.7994

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