GENERAL INFO

Title: /Davies_Me Davies_Me_SM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216554
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C19H23BrO11Rh2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4355.98891911 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7558 3.3770 3.4134 6.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3863 -207.8949 -217.2517 -8.8355 -8.7912 -7.1851

JOB |

Energies

Energy Value Units
SCF Done: -4355.98891911 Eh
Zero-point correction 0.413074 Eh
Thermal correction to Energy 0.450976 Eh
Thermal correction to Enthalpy 0.451921 Eh
Thermal correction to Gibbs Free Energy 0.339052 Eh
Sum of electronic and zero-point Energies -4355.575845 Eh
Sum of electronic and thermal Energies -4355.537943 Eh
Sum of electronic and thermal Enthalpies -4355.536999 Eh
Sum of electronic and thermal Free Energies -4355.649867 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7558 3.3770 3.4134 6.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3863 -207.8949 -217.2517 -8.8356 -8.7912 -7.1851

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