GENERAL INFO

Title: 000087708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 O 3 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: -1634.42981152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2728 1.3599 0.3423 1.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9182 -152.6624 -165.2573 0.8804 -9.1220 4.0239

JOB |

Energies

Energy Value Units
SCF Done: -1634.42974152 Eh
Zero-point correction 0.443470 Eh
Thermal correction to Energy 0.472708 Eh
Thermal correction to Enthalpy 0.473652 Eh
Thermal correction to Gibbs Free Energy 0.372674 Eh
Sum of electronic and zero-point Energies -1633.986272 Eh
Sum of electronic and thermal Energies -1633.957034 Eh
Sum of electronic and thermal Enthalpies -1633.956089 Eh
Sum of electronic and thermal Free Energies -1634.057068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2348 1.3913 0.2272 1.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6395 -152.0094 -166.2644 -0.3781 -8.9813 2.6897

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