GENERAL INFO

Title: 000089239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 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: -601.194376614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4200 1.5046 0.0061 2.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8385 -57.7498 -59.6681 0.1381 0.0117 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -601.194358223 Eh
Zero-point correction 0.183340 Eh
Thermal correction to Energy 0.196483 Eh
Thermal correction to Enthalpy 0.197427 Eh
Thermal correction to Gibbs Free Energy 0.143330 Eh
Sum of electronic and zero-point Energies -601.011018 Eh
Sum of electronic and thermal Energies -600.997875 Eh
Sum of electronic and thermal Enthalpies -600.996931 Eh
Sum of electronic and thermal Free Energies -601.051029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4411 -1.4845 0.0045 2.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5183 -57.9429 -59.6683 0.6508 -0.0089 0.0109

Report data Creative Commons License
This HTML file Creative Commons License