GENERAL INFO

Title: Cargill2ndTSbHc_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320021
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31O
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -855.616007095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1908 4.0497 -2.9516 5.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1478 -101.6112 -120.4494 2.2432 1.7100 -4.5944

JOB |

Energies

Energy Value Units
SCF Done: -855.616007096 Eh
Zero-point correction 0.471280 Eh
Thermal correction to Energy 0.492138 Eh
Thermal correction to Enthalpy 0.493082 Eh
Thermal correction to Gibbs Free Energy 0.424388 Eh
Sum of electronic and zero-point Energies -855.144727 Eh
Sum of electronic and thermal Energies -855.123869 Eh
Sum of electronic and thermal Enthalpies -855.122925 Eh
Sum of electronic and thermal Free Energies -855.191619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1908 4.0497 -2.9516 5.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1478 -101.6112 -120.4494 2.2432 1.7100 -4.5944

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