GENERAL INFO

Title: Synth37_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320214
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: -1228.87386969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5008 0.4986 -1.0932 1.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7621 -156.7979 -161.6620 -3.2526 -4.0970 -6.8163

JOB |

Energies

Energy Value Units
SCF Done: -1228.87386969 Eh
Zero-point correction 0.435725 Eh
Thermal correction to Energy 0.462897 Eh
Thermal correction to Enthalpy 0.463841 Eh
Thermal correction to Gibbs Free Energy 0.378164 Eh
Sum of electronic and zero-point Energies -1228.438145 Eh
Sum of electronic and thermal Energies -1228.410973 Eh
Sum of electronic and thermal Enthalpies -1228.410029 Eh
Sum of electronic and thermal Free Energies -1228.495706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5008 0.4986 -1.0932 1.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7621 -156.7979 -161.6620 -3.2526 -4.0970 -6.8163

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