GENERAL INFO

Title: AzoDyoZnTSbIRCfMINwH_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328440
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: -930.875442991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4383 -1.0305 1.3752 3.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7875 -121.6983 -117.0649 -2.6577 3.1960 -0.2314

JOB |

Energies

Energy Value Units
SCF Done: -930.875442991 Eh
Zero-point correction 0.482443 Eh
Thermal correction to Energy 0.503469 Eh
Thermal correction to Enthalpy 0.504413 Eh
Thermal correction to Gibbs Free Energy 0.435452 Eh
Sum of electronic and zero-point Energies -930.393000 Eh
Sum of electronic and thermal Energies -930.371974 Eh
Sum of electronic and thermal Enthalpies -930.371030 Eh
Sum of electronic and thermal Free Energies -930.439991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4383 -1.0305 1.3752 3.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7875 -121.6983 -117.0649 -2.6577 3.1960 -0.2314

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