GENERAL INFO

Title: 000238674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17O4P
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: -1070.48719905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1545 -1.1487 2.9478 3.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2897 -99.3068 -105.5039 -0.9873 6.7870 -0.1573

JOB |

Energies

Energy Value Units
SCF Done: -1070.48721136 Eh
Zero-point correction 0.263691 Eh
Thermal correction to Energy 0.282478 Eh
Thermal correction to Enthalpy 0.283422 Eh
Thermal correction to Gibbs Free Energy 0.213805 Eh
Sum of electronic and zero-point Energies -1070.223521 Eh
Sum of electronic and thermal Energies -1070.204733 Eh
Sum of electronic and thermal Enthalpies -1070.203789 Eh
Sum of electronic and thermal Free Energies -1070.273406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4429 -0.2005 -3.0368 3.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4474 -100.4456 -104.0661 0.0620 -6.7930 -3.0711

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