GENERAL INFO

Title: 000224226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21BrSi
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: -1266.64874384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2189 1.4911 -2.1974 2.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8840 -159.8632 -175.6335 -3.0345 8.0211 8.4647

JOB |

Energies

Energy Value Units
SCF Done: -1266.64878074 Eh
Zero-point correction 0.375994 Eh
Thermal correction to Energy 0.400628 Eh
Thermal correction to Enthalpy 0.401572 Eh
Thermal correction to Gibbs Free Energy 0.316912 Eh
Sum of electronic and zero-point Energies -1266.272786 Eh
Sum of electronic and thermal Energies -1266.248153 Eh
Sum of electronic and thermal Enthalpies -1266.247208 Eh
Sum of electronic and thermal Free Energies -1266.331869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7198 2.2871 1.1618 2.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6856 -171.4459 -164.0058 3.4047 3.1613 -11.0688

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