GENERAL INFO

Title: 000109402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Cl 3 O 4 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: -2206.08100426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8529 -0.4127 2.4322 2.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5543 -107.0083 -116.5247 4.3772 1.4463 2.8561

JOB |

Energies

Energy Value Units
SCF Done: -2206.08099932 Eh
Zero-point correction 0.193259 Eh
Thermal correction to Energy 0.212042 Eh
Thermal correction to Enthalpy 0.212986 Eh
Thermal correction to Gibbs Free Energy 0.145775 Eh
Sum of electronic and zero-point Energies -2205.887741 Eh
Sum of electronic and thermal Energies -2205.868957 Eh
Sum of electronic and thermal Enthalpies -2205.868013 Eh
Sum of electronic and thermal Free Energies -2205.935225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8855 -2.1422 -1.2002 2.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7492 -114.9719 -107.4316 -1.8824 4.0333 -3.8517

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