GENERAL INFO

Title: /Davies_Ph Davies_Ph_fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216533
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: -4547.77588743 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1832 1.5886 -0.6322 2.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5306 -240.1523 -241.2779 -2.7505 10.5179 -2.7257

JOB |

Energies

Energy Value Units
SCF Done: -4547.77588744 Eh
Zero-point correction 0.463648 Eh
Thermal correction to Energy 0.505774 Eh
Thermal correction to Enthalpy 0.506719 Eh
Thermal correction to Gibbs Free Energy 0.383480 Eh
Sum of electronic and zero-point Energies -4547.312239 Eh
Sum of electronic and thermal Energies -4547.270113 Eh
Sum of electronic and thermal Enthalpies -4547.269169 Eh
Sum of electronic and thermal Free Energies -4547.392407 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1832 1.5886 -0.6322 2.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5306 -240.1524 -241.2779 -2.7505 10.5179 -2.7257

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