GENERAL INFO

Title: /Davies_Ph Davies_Ph_SM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216534
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C24H25BrO11Rh2
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: -4547.73206337 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5160 4.3210 1.4735 6.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5977 -239.6097 -244.5228 -9.3263 -5.0770 -6.5507

JOB |

Energies

Energy Value Units
SCF Done: -4547.73206337 Eh
Zero-point correction 0.465756 Eh
Thermal correction to Energy 0.506800 Eh
Thermal correction to Enthalpy 0.507744 Eh
Thermal correction to Gibbs Free Energy 0.387098 Eh
Sum of electronic and zero-point Energies -4547.266307 Eh
Sum of electronic and thermal Energies -4547.225264 Eh
Sum of electronic and thermal Enthalpies -4547.224319 Eh
Sum of electronic and thermal Free Energies -4547.344965 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5159 4.3210 1.4735 6.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5975 -239.6096 -244.5227 -9.3264 -5.0770 -6.5507

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