GENERAL INFO

Title: 000020904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 2 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: -728.730933043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9550 0.1749 -5.4862 5.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9381 -59.3516 -70.2942 -1.0211 5.2405 0.8047

JOB |

Energies

Energy Value Units
SCF Done: -728.730883190 Eh
Zero-point correction 0.203394 Eh
Thermal correction to Energy 0.216835 Eh
Thermal correction to Enthalpy 0.217779 Eh
Thermal correction to Gibbs Free Energy 0.161718 Eh
Sum of electronic and zero-point Energies -728.527489 Eh
Sum of electronic and thermal Energies -728.514048 Eh
Sum of electronic and thermal Enthalpies -728.513104 Eh
Sum of electronic and thermal Free Energies -728.569165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9094 -0.2552 -5.4990 5.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5466 -59.4843 -70.4437 -1.2352 -4.9055 -1.0114

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