GENERAL INFO

Title: 000070601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 O 3 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: -791.960917693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4261 -0.0122 1.6539 1.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4738 -64.9886 -84.6995 -0.0007 1.8752 0.1461

JOB |

Energies

Energy Value Units
SCF Done: -791.960921962 Eh
Zero-point correction 0.244828 Eh
Thermal correction to Energy 0.261651 Eh
Thermal correction to Enthalpy 0.262595 Eh
Thermal correction to Gibbs Free Energy 0.197130 Eh
Sum of electronic and zero-point Energies -791.716094 Eh
Sum of electronic and thermal Energies -791.699271 Eh
Sum of electronic and thermal Enthalpies -791.698327 Eh
Sum of electronic and thermal Free Energies -791.763792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4125 -0.0013 1.6575 1.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3912 -64.9874 -84.7971 -0.0105 1.6596 0.0024

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