GENERAL INFO

Title: 000079646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 2 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: -715.595171822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1585 0.2014 -0.2111 0.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7895 -64.8508 -68.9806 2.6476 3.4086 0.1666

JOB |

Energies

Energy Value Units
SCF Done: -715.595114743 Eh
Zero-point correction 0.217603 Eh
Thermal correction to Energy 0.231986 Eh
Thermal correction to Enthalpy 0.232930 Eh
Thermal correction to Gibbs Free Energy 0.174818 Eh
Sum of electronic and zero-point Energies -715.377512 Eh
Sum of electronic and thermal Energies -715.363129 Eh
Sum of electronic and thermal Enthalpies -715.362185 Eh
Sum of electronic and thermal Free Energies -715.420297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1860 -0.1913 -0.1989 0.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6024 -65.3611 -68.6361 2.8822 -3.4796 -0.0555

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