GENERAL INFO

Title: 000118912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89372
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: -1196.36746841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5365 -1.7757 -3.5323 4.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1319 -138.1251 -140.8832 11.9820 19.1163 -5.6181

JOB |

Energies

Energy Value Units
SCF Done: -1196.36741189 Eh
Zero-point correction 0.485149 Eh
Thermal correction to Energy 0.511770 Eh
Thermal correction to Enthalpy 0.512715 Eh
Thermal correction to Gibbs Free Energy 0.424088 Eh
Sum of electronic and zero-point Energies -1195.882263 Eh
Sum of electronic and thermal Energies -1195.855641 Eh
Sum of electronic and thermal Enthalpies -1195.854697 Eh
Sum of electronic and thermal Free Energies -1195.943324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7269 1.6345 -3.4572 4.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6747 -136.2959 -139.9646 11.2135 -18.5190 3.7934

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