GENERAL INFO

Title: TS_Bprime_C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480010
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: -781.560580970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2389 0.0873 0.8961 1.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1888 -101.8351 -112.4093 4.7288 -0.7097 -0.2569

JOB |

Energies

Energy Value Units
SCF Done: -781.560580970 Eh
Zero-point correction 0.483067 Eh
Thermal correction to Energy 0.505800 Eh
Thermal correction to Enthalpy 0.506745 Eh
Thermal correction to Gibbs Free Energy 0.432415 Eh
Sum of electronic and zero-point Energies -781.077514 Eh
Sum of electronic and thermal Energies -781.054781 Eh
Sum of electronic and thermal Enthalpies -781.053836 Eh
Sum of electronic and thermal Free Energies -781.128166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2389 0.0873 0.8961 1.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1888 -101.8351 -112.4093 4.7288 -0.7097 -0.2569

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