GENERAL INFO

Title: 000099485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 O 1 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: -1003.25736921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4919 -1.1621 -4.2268 4.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0781 -108.1917 -122.9718 -0.2348 -0.8695 -2.9752

JOB |

Energies

Energy Value Units
SCF Done: -1003.25736744 Eh
Zero-point correction 0.392300 Eh
Thermal correction to Energy 0.410934 Eh
Thermal correction to Enthalpy 0.411878 Eh
Thermal correction to Gibbs Free Energy 0.343237 Eh
Sum of electronic and zero-point Energies -1002.865067 Eh
Sum of electronic and thermal Energies -1002.846434 Eh
Sum of electronic and thermal Enthalpies -1002.845490 Eh
Sum of electronic and thermal Free Energies -1002.914130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5366 -1.1064 -4.2364 4.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1099 -108.0824 -123.0042 -0.2429 -1.0505 -2.7236

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