GENERAL INFO

Title: 000298814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23O3P
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: -998.942430035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6642 -2.5334 -2.3745 3.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6463 -104.8374 -107.1130 -5.1717 -0.8028 -3.1865

JOB |

Energies

Energy Value Units
SCF Done: -998.942288908 Eh
Zero-point correction 0.325892 Eh
Thermal correction to Energy 0.345004 Eh
Thermal correction to Enthalpy 0.345948 Eh
Thermal correction to Gibbs Free Energy 0.279661 Eh
Sum of electronic and zero-point Energies -998.616397 Eh
Sum of electronic and thermal Energies -998.597285 Eh
Sum of electronic and thermal Enthalpies -998.596341 Eh
Sum of electronic and thermal Free Energies -998.662628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6318 -1.5852 3.1061 3.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0579 -104.4518 -108.9785 2.9343 -3.5363 2.4212

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