GENERAL INFO

Title: 000069792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 29 O 6 P 1 Si 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: -1555.42809075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0616 1.1197 -3.7290 4.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2660 -132.3749 -145.9029 -5.3867 8.6338 5.6318

JOB |

Energies

Energy Value Units
SCF Done: -1555.42798884 Eh
Zero-point correction 0.407954 Eh
Thermal correction to Energy 0.435912 Eh
Thermal correction to Enthalpy 0.436857 Eh
Thermal correction to Gibbs Free Energy 0.343279 Eh
Sum of electronic and zero-point Energies -1555.020034 Eh
Sum of electronic and thermal Energies -1554.992076 Eh
Sum of electronic and thermal Enthalpies -1554.991132 Eh
Sum of electronic and thermal Free Energies -1555.084710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5074 -1.8141 3.2765 4.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4920 -133.2081 -141.6829 -2.9483 12.8461 6.1929

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