GENERAL INFO

Title: 000002106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 O 4 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: -1228.65071364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0736 0.3166 -2.0613 2.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7035 -114.1012 -130.2553 -3.8888 -4.1280 -5.7277

JOB |

Energies

Energy Value Units
SCF Done: -1228.65070309 Eh
Zero-point correction 0.391659 Eh
Thermal correction to Energy 0.418395 Eh
Thermal correction to Enthalpy 0.419339 Eh
Thermal correction to Gibbs Free Energy 0.330243 Eh
Sum of electronic and zero-point Energies -1228.259044 Eh
Sum of electronic and thermal Energies -1228.232308 Eh
Sum of electronic and thermal Enthalpies -1228.231364 Eh
Sum of electronic and thermal Free Energies -1228.320460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1975 -0.4251 1.9722 2.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8238 -113.1999 -131.9756 2.6463 4.3785 -3.9390

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