GENERAL INFO

Title: AzorellolideHomoallylOops_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328431
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: -930.840171542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1615 0.8101 -1.4731 3.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6608 -115.1957 -128.1281 -1.7121 -4.4854 1.3664

JOB |

Energies

Energy Value Units
SCF Done: -930.840171542 Eh
Zero-point correction 0.477354 Eh
Thermal correction to Energy 0.499754 Eh
Thermal correction to Enthalpy 0.500699 Eh
Thermal correction to Gibbs Free Energy 0.428005 Eh
Sum of electronic and zero-point Energies -930.362818 Eh
Sum of electronic and thermal Energies -930.340417 Eh
Sum of electronic and thermal Enthalpies -930.339473 Eh
Sum of electronic and thermal Free Energies -930.412167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1615 0.8101 -1.4731 3.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6608 -115.1957 -128.1281 -1.7121 -4.4854 1.3664

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