GENERAL INFO

Title: 000081811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 3 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: -2092.61568074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4828 -0.3369 0.0070 2.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1210 -110.8053 -109.2412 -12.8914 0.0166 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -2092.61568050 Eh
Zero-point correction 0.172007 Eh
Thermal correction to Energy 0.189009 Eh
Thermal correction to Enthalpy 0.189953 Eh
Thermal correction to Gibbs Free Energy 0.122297 Eh
Sum of electronic and zero-point Energies -2092.443673 Eh
Sum of electronic and thermal Energies -2092.426672 Eh
Sum of electronic and thermal Enthalpies -2092.425728 Eh
Sum of electronic and thermal Free Energies -2092.493384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4822 0.3412 -0.0020 2.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5398 -110.8387 -109.2411 12.9782 0.0059 -0.0005

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