GENERAL INFO

Title: 000080978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 Cl 1 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: -1058.45714197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 3.0689 1.0584 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9129 -67.9616 -64.6525 -0.0357 -5.1659 -3.8949

JOB |

Energies

Energy Value Units
SCF Done: -1058.45711827 Eh
Zero-point correction 0.148469 Eh
Thermal correction to Energy 0.159654 Eh
Thermal correction to Enthalpy 0.160598 Eh
Thermal correction to Gibbs Free Energy 0.108579 Eh
Sum of electronic and zero-point Energies -1058.308649 Eh
Sum of electronic and thermal Energies -1058.297464 Eh
Sum of electronic and thermal Enthalpies -1058.296520 Eh
Sum of electronic and thermal Free Energies -1058.348539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 -3.2113 0.5299 3.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7491 -67.4443 -63.6193 -1.2098 5.0500 2.8033

Report data Creative Commons License
This HTML file Creative Commons License