GENERAL INFO

Title: 000099375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 Cl 1 O 1 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: -1254.37884302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8803 0.5795 1.3728 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6457 -107.1538 -98.3306 11.1625 -0.2549 0.7122

JOB |

Energies

Energy Value Units
SCF Done: -1254.37876666 Eh
Zero-point correction 0.272564 Eh
Thermal correction to Energy 0.289820 Eh
Thermal correction to Enthalpy 0.290764 Eh
Thermal correction to Gibbs Free Energy 0.226722 Eh
Sum of electronic and zero-point Energies -1254.106203 Eh
Sum of electronic and thermal Energies -1254.088947 Eh
Sum of electronic and thermal Enthalpies -1254.088003 Eh
Sum of electronic and thermal Free Energies -1254.152044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7708 1.3040 0.8382 1.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0516 -101.8951 -101.5935 9.5843 -7.0271 3.8177

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