GENERAL INFO

Title: 000078930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -599.925967710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9579 0.9051 -0.7839 2.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2917 -57.5315 -54.3263 5.0693 -1.7138 1.3445

JOB |

Energies

Energy Value Units
SCF Done: -599.925945609 Eh
Zero-point correction 0.161184 Eh
Thermal correction to Energy 0.173062 Eh
Thermal correction to Enthalpy 0.174006 Eh
Thermal correction to Gibbs Free Energy 0.123496 Eh
Sum of electronic and zero-point Energies -599.764762 Eh
Sum of electronic and thermal Energies -599.752884 Eh
Sum of electronic and thermal Enthalpies -599.751939 Eh
Sum of electronic and thermal Free Energies -599.802450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9150 -0.2697 -1.2368 2.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0113 -55.1170 -56.9649 2.9930 4.8101 -1.9536

Report data Creative Commons License
This HTML file Creative Commons License