GENERAL INFO

Title: 000291138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23O3P
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: -1113.12069258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6132 -1.9370 -0.7705 2.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6907 -107.7677 -118.3596 -0.5191 -1.3513 3.3274

JOB |

Energies

Energy Value Units
SCF Done: -1113.12064343 Eh
Zero-point correction 0.343037 Eh
Thermal correction to Energy 0.364130 Eh
Thermal correction to Enthalpy 0.365074 Eh
Thermal correction to Gibbs Free Energy 0.287492 Eh
Sum of electronic and zero-point Energies -1112.777607 Eh
Sum of electronic and thermal Energies -1112.756514 Eh
Sum of electronic and thermal Enthalpies -1112.755570 Eh
Sum of electronic and thermal Free Energies -1112.833151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8669 1.8753 0.6735 2.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5854 -108.2004 -118.2092 0.1132 1.0903 3.3554

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