GENERAL INFO

Title: /Davies_Ph Davies_Ph_cis_lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216529
Program: Gaussian 16 ES64L-G16RevA.03
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: -4547.78535246 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8389 0.3850 -1.0659 4.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.7848 -239.5906 -241.3175 2.2829 1.7833 1.2354

JOB |

Energies

Energy Value Units
SCF Done: -4547.78535246 Eh
Zero-point correction 0.467236 Eh
Thermal correction to Energy 0.508076 Eh
Thermal correction to Enthalpy 0.509021 Eh
Thermal correction to Gibbs Free Energy 0.385741 Eh
Sum of electronic and zero-point Energies -4547.318117 Eh
Sum of electronic and thermal Energies -4547.277276 Eh
Sum of electronic and thermal Enthalpies -4547.276332 Eh
Sum of electronic and thermal Free Energies -4547.399611 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8389 0.3850 -1.0659 4.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.7848 -239.5906 -241.3175 2.2829 1.7833 1.2354

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