GENERAL INFO

Title: 000112268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Br 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: -692.489952650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4987 -0.2125 -2.4890 2.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7667 -85.2289 -91.0546 -0.4681 3.9708 1.4560

JOB |

Energies

Energy Value Units
SCF Done: -692.489922751 Eh
Zero-point correction 0.229438 Eh
Thermal correction to Energy 0.246219 Eh
Thermal correction to Enthalpy 0.247163 Eh
Thermal correction to Gibbs Free Energy 0.184408 Eh
Sum of electronic and zero-point Energies -692.260485 Eh
Sum of electronic and thermal Energies -692.243704 Eh
Sum of electronic and thermal Enthalpies -692.242759 Eh
Sum of electronic and thermal Free Energies -692.305515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2502 1.8481 0.0912 2.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2771 -85.3576 -85.5753 -6.6610 -2.4623 -0.9288

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