GENERAL INFO

Title: TS_B_prime_B_primeprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492695
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: -781.560836353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8903 -0.4247 -0.6441 2.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9039 -98.7854 -106.9020 4.5082 -10.1395 -4.0108

JOB |

Energies

Energy Value Units
SCF Done: -781.560836353 Eh
Zero-point correction 0.485158 Eh
Thermal correction to Energy 0.507761 Eh
Thermal correction to Enthalpy 0.508705 Eh
Thermal correction to Gibbs Free Energy 0.434648 Eh
Sum of electronic and zero-point Energies -781.075678 Eh
Sum of electronic and thermal Energies -781.053076 Eh
Sum of electronic and thermal Enthalpies -781.052131 Eh
Sum of electronic and thermal Free Energies -781.126188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8903 -0.4247 -0.6441 2.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9039 -98.7854 -106.9020 4.5082 -10.1395 -4.0108

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