GENERAL INFO

Title: AzorellolideCyclobutoniumTSircFmin_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328436
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31O2
Calculation type: Geometry optimization Minimum
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: -930.851558737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6228 3.2465 -1.8091 7.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2958 -109.3450 -126.9611 6.8310 -5.8917 0.8696

JOB |

Energies

Energy Value Units
SCF Done: -930.851558737 Eh
Zero-point correction 0.480110 Eh
Thermal correction to Energy 0.502039 Eh
Thermal correction to Enthalpy 0.502983 Eh
Thermal correction to Gibbs Free Energy 0.431488 Eh
Sum of electronic and zero-point Energies -930.371449 Eh
Sum of electronic and thermal Energies -930.349520 Eh
Sum of electronic and thermal Enthalpies -930.348576 Eh
Sum of electronic and thermal Free Energies -930.420071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6228 3.2465 -1.8091 7.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2958 -109.3450 -126.9611 6.8310 -5.8917 0.8696

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