GENERAL INFO

Title: 000297515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17BrOSi
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: -1111.08387459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9154 0.5738 0.0537 3.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1297 -136.9562 -136.1452 2.8868 3.5046 -3.6904

JOB |

Energies

Energy Value Units
SCF Done: -1111.08378816 Eh
Zero-point correction 0.299831 Eh
Thermal correction to Energy 0.321286 Eh
Thermal correction to Enthalpy 0.322230 Eh
Thermal correction to Gibbs Free Energy 0.244654 Eh
Sum of electronic and zero-point Energies -1110.783957 Eh
Sum of electronic and thermal Energies -1110.762502 Eh
Sum of electronic and thermal Enthalpies -1110.761558 Eh
Sum of electronic and thermal Free Energies -1110.839134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9031 0.3903 -0.5306 3.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6149 -134.8325 -137.0188 1.5441 2.3391 -2.8732

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