GENERAL INFO

Title: TS_Aent_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486479
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C20H33
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: -781.552846308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9574 2.5741 1.5772 4.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1730 -104.7152 -107.6612 8.9744 7.0149 -2.7512

JOB |

Energies

Energy Value Units
SCF Done: -781.552846308 Eh
Zero-point correction 0.483390 Eh
Thermal correction to Energy 0.506370 Eh
Thermal correction to Enthalpy 0.507314 Eh
Thermal correction to Gibbs Free Energy 0.431676 Eh
Sum of electronic and zero-point Energies -781.069456 Eh
Sum of electronic and thermal Energies -781.046476 Eh
Sum of electronic and thermal Enthalpies -781.045532 Eh
Sum of electronic and thermal Free Energies -781.121171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9574 2.5741 1.5772 4.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1730 -104.7152 -107.6612 8.9744 7.0149 -2.7512

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