GENERAL INFO

Title: TS_D_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480015
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: -781.583099179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3996 4.4388 -0.0151 4.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5482 -96.3416 -114.8186 0.3703 -1.2869 -0.3058

JOB |

Energies

Energy Value Units
SCF Done: -781.583099179 Eh
Zero-point correction 0.485709 Eh
Thermal correction to Energy 0.506373 Eh
Thermal correction to Enthalpy 0.507317 Eh
Thermal correction to Gibbs Free Energy 0.439139 Eh
Sum of electronic and zero-point Energies -781.097390 Eh
Sum of electronic and thermal Energies -781.076726 Eh
Sum of electronic and thermal Enthalpies -781.075782 Eh
Sum of electronic and thermal Free Energies -781.143961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3996 4.4388 -0.0151 4.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5482 -96.3416 -114.8186 0.3703 -1.2869 -0.3058

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