GENERAL INFO

Title: AzorellolideHomoallylOopsCloseScanCts_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328430
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: -930.837648365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7723 -0.3441 -1.2641 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2678 -113.7168 -127.4480 -0.7694 6.1745 -2.7955

JOB |

Energies

Energy Value Units
SCF Done: -930.837648365 Eh
Zero-point correction 0.478114 Eh
Thermal correction to Energy 0.499618 Eh
Thermal correction to Enthalpy 0.500562 Eh
Thermal correction to Gibbs Free Energy 0.429762 Eh
Sum of electronic and zero-point Energies -930.359535 Eh
Sum of electronic and thermal Energies -930.338030 Eh
Sum of electronic and thermal Enthalpies -930.337086 Eh
Sum of electronic and thermal Free Energies -930.407887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7723 -0.3441 -1.2641 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2678 -113.7168 -127.4480 -0.7694 6.1745 -2.7955

Report data Creative Commons License
This HTML file Creative Commons License