GENERAL INFO

Title: Synth37relax_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320213
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H26O6
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: -1228.89074973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9599 -0.3716 -0.2145 2.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2759 -159.8744 -147.2685 -0.7873 2.6782 3.5870

JOB |

Energies

Energy Value Units
SCF Done: -1228.89074973 Eh
Zero-point correction 0.434411 Eh
Thermal correction to Energy 0.462012 Eh
Thermal correction to Enthalpy 0.462956 Eh
Thermal correction to Gibbs Free Energy 0.373908 Eh
Sum of electronic and zero-point Energies -1228.456339 Eh
Sum of electronic and thermal Energies -1228.428738 Eh
Sum of electronic and thermal Enthalpies -1228.427794 Eh
Sum of electronic and thermal Free Energies -1228.516841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9599 -0.3716 -0.2145 2.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2759 -159.8744 -147.2685 -0.7873 2.6782 3.5870

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