GENERAL INFO

Title: /Davies_Me Davies_Me_cis_lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216553
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: -4356.04632807 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4642 -0.2831 1.0790 3.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2768 -214.5287 -216.6992 -0.1588 -5.2221 -3.2532

JOB |

Energies

Energy Value Units
SCF Done: -4356.04632807 Eh
Zero-point correction 0.414380 Eh
Thermal correction to Energy 0.452003 Eh
Thermal correction to Enthalpy 0.452948 Eh
Thermal correction to Gibbs Free Energy 0.337956 Eh
Sum of electronic and zero-point Energies -4355.631948 Eh
Sum of electronic and thermal Energies -4355.594325 Eh
Sum of electronic and thermal Enthalpies -4355.593380 Eh
Sum of electronic and thermal Free Energies -4355.708372 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4642 -0.2831 1.0790 3.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2769 -214.5287 -216.6992 -0.1588 -5.2221 -3.2532

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