GENERAL INFO

Title: TS_B_B_primeprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492694
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: -781.559357680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4888 -0.3749 -0.7336 1.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2425 -103.6277 -109.7068 12.8791 -8.3696 -9.2674

JOB |

Energies

Energy Value Units
SCF Done: -781.559357680 Eh
Zero-point correction 0.485480 Eh
Thermal correction to Energy 0.507879 Eh
Thermal correction to Enthalpy 0.508823 Eh
Thermal correction to Gibbs Free Energy 0.435048 Eh
Sum of electronic and zero-point Energies -781.073878 Eh
Sum of electronic and thermal Energies -781.051479 Eh
Sum of electronic and thermal Enthalpies -781.050535 Eh
Sum of electronic and thermal Free Energies -781.124310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4888 -0.3749 -0.7336 1.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2425 -103.6277 -109.7068 12.8791 -8.3696 -9.2674

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