GENERAL INFO

Title: 000187695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 5 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: -1361.27294903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8594 1.2421 -1.4707 2.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8381 -113.9634 -120.0482 -5.0973 4.9040 6.4309

JOB |

Energies

Energy Value Units
SCF Done: -1361.27288589 Eh
Zero-point correction 0.294176 Eh
Thermal correction to Energy 0.317268 Eh
Thermal correction to Enthalpy 0.318212 Eh
Thermal correction to Gibbs Free Energy 0.238890 Eh
Sum of electronic and zero-point Energies -1360.978710 Eh
Sum of electronic and thermal Energies -1360.955618 Eh
Sum of electronic and thermal Enthalpies -1360.954674 Eh
Sum of electronic and thermal Free Energies -1361.033996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2471 -1.8780 0.9243 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3900 -119.3695 -112.7371 -2.6258 5.1899 5.5474

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