GENERAL INFO

Title: 000080034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 O 3 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: -1196.39357298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3191 1.3527 -4.2367 4.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9915 -130.5038 -148.3516 -1.6250 5.3116 2.0838

JOB |

Energies

Energy Value Units
SCF Done: -1196.39353630 Eh
Zero-point correction 0.487453 Eh
Thermal correction to Energy 0.515878 Eh
Thermal correction to Enthalpy 0.516822 Eh
Thermal correction to Gibbs Free Energy 0.421243 Eh
Sum of electronic and zero-point Energies -1195.906083 Eh
Sum of electronic and thermal Energies -1195.877658 Eh
Sum of electronic and thermal Enthalpies -1195.876714 Eh
Sum of electronic and thermal Free Energies -1195.972293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3643 1.2115 -4.2755 4.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0905 -129.9719 -148.7964 -1.7923 5.1709 0.8874

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