GENERAL INFO

Title: 000284130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13BrSi
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: -805.243602208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1254 2.9879 1.9503 3.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9291 -109.6020 -104.4528 -3.1135 -3.0300 -8.2062

JOB |

Energies

Energy Value Units
SCF Done: -805.243543469 Eh
Zero-point correction 0.217118 Eh
Thermal correction to Energy 0.232308 Eh
Thermal correction to Enthalpy 0.233252 Eh
Thermal correction to Gibbs Free Energy 0.171268 Eh
Sum of electronic and zero-point Energies -805.026425 Eh
Sum of electronic and thermal Energies -805.011236 Eh
Sum of electronic and thermal Enthalpies -805.010291 Eh
Sum of electronic and thermal Free Energies -805.072275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3237 -3.1799 1.5908 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4910 -106.7761 -102.5256 -2.6608 2.1043 6.1188

Report data Creative Commons License
This HTML file Creative Commons License