GENERAL INFO

Title: /Bach_iPr_system Bach_iPr_fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216581
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C20H25BrO10Rh2
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: -4320.13044882 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9914 -0.5854 2.0550 5.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6013 -220.1449 -222.5170 -0.6493 -5.0354 -5.9265

JOB |

Energies

Energy Value Units
SCF Done: -4320.13044882 Eh
Zero-point correction 0.433458 Eh
Thermal correction to Energy 0.473364 Eh
Thermal correction to Enthalpy 0.474308 Eh
Thermal correction to Gibbs Free Energy 0.352884 Eh
Sum of electronic and zero-point Energies -4319.696991 Eh
Sum of electronic and thermal Energies -4319.657085 Eh
Sum of electronic and thermal Enthalpies -4319.656140 Eh
Sum of electronic and thermal Free Energies -4319.777565 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9914 -0.5854 2.0550 5.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6015 -220.1450 -222.5169 -0.6493 -5.0354 -5.9265

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