GENERAL INFO

Title: AzorellolideEsterOpenTS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328432
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31O2
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -930.839867537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3328 -2.7227 1.0446 8.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4263 -111.1475 -121.7613 -8.1189 6.6328 -1.9177

JOB |

Energies

Energy Value Units
SCF Done: -930.839867537 Eh
Zero-point correction 0.479040 Eh
Thermal correction to Energy 0.499904 Eh
Thermal correction to Enthalpy 0.500848 Eh
Thermal correction to Gibbs Free Energy 0.432150 Eh
Sum of electronic and zero-point Energies -930.360827 Eh
Sum of electronic and thermal Energies -930.339963 Eh
Sum of electronic and thermal Enthalpies -930.339019 Eh
Sum of electronic and thermal Free Energies -930.407718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3328 -2.7227 1.0446 8.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4263 -111.1475 -121.7613 -8.1189 6.6328 -1.9177

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