GENERAL INFO

Title: 000104075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 Br 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: -883.265474314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0715 0.0207 2.1225 3.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1529 -91.9598 -107.6427 -0.2256 -1.4893 -0.2916

JOB |

Energies

Energy Value Units
SCF Done: -883.265413965 Eh
Zero-point correction 0.292032 Eh
Thermal correction to Energy 0.310483 Eh
Thermal correction to Enthalpy 0.311427 Eh
Thermal correction to Gibbs Free Energy 0.241446 Eh
Sum of electronic and zero-point Energies -882.973382 Eh
Sum of electronic and thermal Energies -882.954931 Eh
Sum of electronic and thermal Enthalpies -882.953987 Eh
Sum of electronic and thermal Free Energies -883.023968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9586 0.2359 -2.2654 3.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3866 -92.0440 -108.1671 -1.2658 0.0067 0.1435

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