GENERAL INFO

Title: 000110197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1369.04057710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5926 -2.3436 0.1635 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9068 -106.6448 -107.7174 10.8878 12.0272 -0.6871

JOB |

Energies

Energy Value Units
SCF Done: -1369.04054089 Eh
Zero-point correction 0.318795 Eh
Thermal correction to Energy 0.340064 Eh
Thermal correction to Enthalpy 0.341008 Eh
Thermal correction to Gibbs Free Energy 0.264703 Eh
Sum of electronic and zero-point Energies -1368.721746 Eh
Sum of electronic and thermal Energies -1368.700477 Eh
Sum of electronic and thermal Enthalpies -1368.699533 Eh
Sum of electronic and thermal Free Energies -1368.775838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6400 2.2570 -0.2949 4.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4057 -105.9570 -107.5041 -9.3686 -11.6418 -0.4189

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