GENERAL INFO

Title: DirkAzo12_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328427
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H30O2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -930.489369009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5620 1.9870 3.8343 4.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0749 -140.8733 -142.1055 -4.4493 -8.7508 -7.9166

JOB |

Energies

Energy Value Units
SCF Done: -930.489369009 Eh
Zero-point correction 0.467978 Eh
Thermal correction to Energy 0.489240 Eh
Thermal correction to Enthalpy 0.490185 Eh
Thermal correction to Gibbs Free Energy 0.420537 Eh
Sum of electronic and zero-point Energies -930.021391 Eh
Sum of electronic and thermal Energies -930.000129 Eh
Sum of electronic and thermal Enthalpies -929.999184 Eh
Sum of electronic and thermal Free Energies -930.068832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5620 1.9870 3.8343 4.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0750 -140.8733 -142.1055 -4.4493 -8.7508 -7.9166

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