GENERAL INFO

Title: Synth38_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320211
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: -1228.92744703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5203 1.2621 0.9652 1.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7469 -156.5835 -153.0120 -8.0426 -10.7450 2.3759

JOB |

Energies

Energy Value Units
SCF Done: -1228.92744703 Eh
Zero-point correction 0.439593 Eh
Thermal correction to Energy 0.464755 Eh
Thermal correction to Enthalpy 0.465699 Eh
Thermal correction to Gibbs Free Energy 0.385804 Eh
Sum of electronic and zero-point Energies -1228.487854 Eh
Sum of electronic and thermal Energies -1228.462692 Eh
Sum of electronic and thermal Enthalpies -1228.461748 Eh
Sum of electronic and thermal Free Energies -1228.541643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5203 1.2621 0.9652 1.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7469 -156.5835 -153.0120 -8.0426 -10.7450 2.3759

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