GENERAL INFO

Title: 000090492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 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: -1364.31661509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6256 1.8826 1.4786 2.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9774 -95.4905 -101.0472 -9.4868 9.7368 0.3649

JOB |

Energies

Energy Value Units
SCF Done: -1364.31666842 Eh
Zero-point correction 0.232393 Eh
Thermal correction to Energy 0.251624 Eh
Thermal correction to Enthalpy 0.252569 Eh
Thermal correction to Gibbs Free Energy 0.180448 Eh
Sum of electronic and zero-point Energies -1364.084275 Eh
Sum of electronic and thermal Energies -1364.065044 Eh
Sum of electronic and thermal Enthalpies -1364.064100 Eh
Sum of electronic and thermal Free Energies -1364.136221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7147 -1.8048 1.5336 2.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5153 -93.9068 -100.6832 -8.2487 -9.4839 0.3361

Report data Creative Commons License
This HTML file Creative Commons License