GENERAL INFO

Title: /Davies_Ph Davies_Ph_CA_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216527
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C24H25BrO11Rh2
Calculation type: Geometry optimization TS
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: -4547.70286054 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0713 4.5923 3.0481 8.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5297 -246.6589 -235.5539 -11.5535 -7.7049 2.9920

JOB |

Energies

Energy Value Units
SCF Done: -4547.70286054 Eh
Zero-point correction 0.460996 Eh
Thermal correction to Energy 0.501803 Eh
Thermal correction to Enthalpy 0.502747 Eh
Thermal correction to Gibbs Free Energy 0.381644 Eh
Sum of electronic and zero-point Energies -4547.241865 Eh
Sum of electronic and thermal Energies -4547.201058 Eh
Sum of electronic and thermal Enthalpies -4547.200114 Eh
Sum of electronic and thermal Free Energies -4547.321216 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0713 4.5923 3.0481 8.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5297 -246.6589 -235.5539 -11.5535 -7.7049 2.9920

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