GENERAL INFO

Title: 000078398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1212.14040452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0731 1.6292 1.7843 2.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0856 -77.9021 -90.7552 -0.3251 -0.0018 3.0741

JOB |

Energies

Energy Value Units
SCF Done: -1212.14040572 Eh
Zero-point correction 0.209749 Eh
Thermal correction to Energy 0.225589 Eh
Thermal correction to Enthalpy 0.226533 Eh
Thermal correction to Gibbs Free Energy 0.161892 Eh
Sum of electronic and zero-point Energies -1211.930656 Eh
Sum of electronic and thermal Energies -1211.914817 Eh
Sum of electronic and thermal Enthalpies -1211.913872 Eh
Sum of electronic and thermal Free Energies -1211.978514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0754 1.6521 -1.7630 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0872 -77.9239 -89.8941 0.3567 0.0464 -3.2913

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