GENERAL INFO

Title: Synth38ts_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320210
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H26O6
Calculation type: Geometry optimization TS
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: -1228.86003688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3844 -1.0088 1.5778 3.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3593 -153.4886 -147.1315 5.9400 -8.2229 4.7091

JOB |

Energies

Energy Value Units
SCF Done: -1228.86003688 Eh
Zero-point correction 0.435645 Eh
Thermal correction to Energy 0.461537 Eh
Thermal correction to Enthalpy 0.462481 Eh
Thermal correction to Gibbs Free Energy 0.380365 Eh
Sum of electronic and zero-point Energies -1228.424392 Eh
Sum of electronic and thermal Energies -1228.398500 Eh
Sum of electronic and thermal Enthalpies -1228.397556 Eh
Sum of electronic and thermal Free Energies -1228.479672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3844 -1.0088 1.5778 3.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3593 -153.4886 -147.1315 5.9400 -8.2229 4.7091

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