GENERAL INFO

Title: 000083682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -1133.74177172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 0.1618 -0.7018 1.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4740 -85.3659 -90.7519 1.0749 -2.5809 3.3362

JOB |

Energies

Energy Value Units
SCF Done: -1133.74170126 Eh
Zero-point correction 0.253305 Eh
Thermal correction to Energy 0.272140 Eh
Thermal correction to Enthalpy 0.273084 Eh
Thermal correction to Gibbs Free Energy 0.204079 Eh
Sum of electronic and zero-point Energies -1133.488396 Eh
Sum of electronic and thermal Energies -1133.469561 Eh
Sum of electronic and thermal Enthalpies -1133.468617 Eh
Sum of electronic and thermal Free Energies -1133.537622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0299 -0.1453 0.5946 1.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9238 -83.7664 -91.2624 0.1114 -3.5250 -0.1228

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