GENERAL INFO

Title: 000118926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 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: -1055.22703223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8646 -0.1750 0.7157 1.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1497 -75.2453 -75.8178 -1.1888 0.4054 4.1633

JOB |

Energies

Energy Value Units
SCF Done: -1055.22711576 Eh
Zero-point correction 0.197522 Eh
Thermal correction to Energy 0.214463 Eh
Thermal correction to Enthalpy 0.215407 Eh
Thermal correction to Gibbs Free Energy 0.152263 Eh
Sum of electronic and zero-point Energies -1055.029594 Eh
Sum of electronic and thermal Energies -1055.012653 Eh
Sum of electronic and thermal Enthalpies -1055.011709 Eh
Sum of electronic and thermal Free Energies -1055.074852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9262 -0.3952 0.5252 1.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2966 -71.3533 -79.0230 -0.4875 -2.0377 0.5222

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