GENERAL INFO

Title: 000251714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17O3P
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: -1033.38817514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2741 0.5917 -4.0110 4.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6065 -103.7818 -103.5366 -1.0060 9.9734 -4.2546

JOB |

Energies

Energy Value Units
SCF Done: -1033.38822333 Eh
Zero-point correction 0.264967 Eh
Thermal correction to Energy 0.283375 Eh
Thermal correction to Enthalpy 0.284319 Eh
Thermal correction to Gibbs Free Energy 0.215175 Eh
Sum of electronic and zero-point Energies -1033.123256 Eh
Sum of electronic and thermal Energies -1033.104849 Eh
Sum of electronic and thermal Enthalpies -1033.103905 Eh
Sum of electronic and thermal Free Energies -1033.173048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2150 2.0149 -3.5557 4.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0862 -102.2064 -105.8248 -1.4614 9.1904 -2.2377

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