GENERAL INFO

Title: DirkAzo11_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328428
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: -930.494406620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4114 -4.1335 1.9957 4.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4004 -148.3635 -135.6102 -11.7419 5.5539 4.9290

JOB |

Energies

Energy Value Units
SCF Done: -930.494406620 Eh
Zero-point correction 0.469010 Eh
Thermal correction to Energy 0.489923 Eh
Thermal correction to Enthalpy 0.490867 Eh
Thermal correction to Gibbs Free Energy 0.421807 Eh
Sum of electronic and zero-point Energies -930.025396 Eh
Sum of electronic and thermal Energies -930.004484 Eh
Sum of electronic and thermal Enthalpies -930.003539 Eh
Sum of electronic and thermal Free Energies -930.072600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4114 -4.1335 1.9957 4.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4004 -148.3635 -135.6102 -11.7419 5.5539 4.9290

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