GENERAL INFO

Title: 000266139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17ClOSi
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: -1101.04501809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8238 -0.7704 -0.5035 2.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1432 -76.9920 -77.4081 -0.0184 0.2269 -0.3386

JOB |

Energies

Energy Value Units
SCF Done: -1101.04506467 Eh
Zero-point correction 0.225615 Eh
Thermal correction to Energy 0.241139 Eh
Thermal correction to Enthalpy 0.242083 Eh
Thermal correction to Gibbs Free Energy 0.182871 Eh
Sum of electronic and zero-point Energies -1100.819450 Eh
Sum of electronic and thermal Energies -1100.803926 Eh
Sum of electronic and thermal Enthalpies -1100.802981 Eh
Sum of electronic and thermal Free Energies -1100.862194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7867 0.8953 0.4986 2.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0677 -76.7967 -77.5278 -0.0813 -0.6505 -0.2497

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