GENERAL INFO

Title: AzorellolideCyclobutoniumTS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328437
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: -930.806878825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4194 2.8869 -0.2935 6.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3773 -110.2078 -124.1754 1.9632 -0.0570 2.1381

JOB |

Energies

Energy Value Units
SCF Done: -930.806878825 Eh
Zero-point correction 0.479903 Eh
Thermal correction to Energy 0.500943 Eh
Thermal correction to Enthalpy 0.501887 Eh
Thermal correction to Gibbs Free Energy 0.433097 Eh
Sum of electronic and zero-point Energies -930.326976 Eh
Sum of electronic and thermal Energies -930.305936 Eh
Sum of electronic and thermal Enthalpies -930.304992 Eh
Sum of electronic and thermal Free Energies -930.373782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4194 2.8869 -0.2935 6.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3773 -110.2078 -124.1754 1.9632 -0.0570 2.1381

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