GENERAL INFO

Title: DirkAzo11protonatedagain_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328445
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: -930.840750048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1161 3.5651 -0.4968 6.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5167 -106.4110 -122.6285 6.5637 0.3541 -4.8710

JOB |

Energies

Energy Value Units
SCF Done: -930.840750048 Eh
Zero-point correction 0.481148 Eh
Thermal correction to Energy 0.502543 Eh
Thermal correction to Enthalpy 0.503487 Eh
Thermal correction to Gibbs Free Energy 0.433608 Eh
Sum of electronic and zero-point Energies -930.359602 Eh
Sum of electronic and thermal Energies -930.338207 Eh
Sum of electronic and thermal Enthalpies -930.337263 Eh
Sum of electronic and thermal Free Energies -930.407142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1161 3.5651 -0.4968 6.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5167 -106.4110 -122.6285 6.5637 0.3541 -4.8710

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