GENERAL INFO

Title: 000298725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17BrSi
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: -1073.95155130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8518 1.4351 1.6546 2.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4023 -134.4995 -145.3503 0.6380 -4.1196 -5.4106

JOB |

Energies

Energy Value Units
SCF Done: -1073.95151821 Eh
Zero-point correction 0.300958 Eh
Thermal correction to Energy 0.321689 Eh
Thermal correction to Enthalpy 0.322633 Eh
Thermal correction to Gibbs Free Energy 0.247742 Eh
Sum of electronic and zero-point Energies -1073.650561 Eh
Sum of electronic and thermal Energies -1073.629829 Eh
Sum of electronic and thermal Enthalpies -1073.628885 Eh
Sum of electronic and thermal Free Energies -1073.703776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1219 0.4134 -0.9242 2.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6107 -133.4335 -138.5353 2.6955 -7.8182 0.4371

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