GENERAL INFO

Title: 000031215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -803.886642926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 -0.0542 -1.8298 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1047 -61.8592 -69.4774 -0.2171 0.0861 -0.1132

JOB |

Energies

Energy Value Units
SCF Done: -803.886597736 Eh
Zero-point correction 0.207256 Eh
Thermal correction to Energy 0.222261 Eh
Thermal correction to Enthalpy 0.223206 Eh
Thermal correction to Gibbs Free Energy 0.160973 Eh
Sum of electronic and zero-point Energies -803.679342 Eh
Sum of electronic and thermal Energies -803.664336 Eh
Sum of electronic and thermal Enthalpies -803.663392 Eh
Sum of electronic and thermal Free Energies -803.725624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 0.1343 -1.8304 1.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7375 -62.2313 -69.7239 -0.0243 -0.1452 -0.0068

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