GENERAL INFO

Title: /syn_cpp re_transition_state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478647
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C20H33
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -781.882566594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9245 2.1181 -0.5123 8.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5239 -110.0029 -117.4246 -4.8823 2.7664 -0.1101

JOB |

Energies

Energy Value Units
SCF Done: -781.882566594 Eh
Zero-point correction 0.485202 Eh
Thermal correction to Energy 0.504477 Eh
Thermal correction to Enthalpy 0.505422 Eh
Thermal correction to Gibbs Free Energy 0.441406 Eh
Sum of electronic and zero-point Energies -781.397364 Eh
Sum of electronic and thermal Energies -781.378089 Eh
Sum of electronic and thermal Enthalpies -781.377145 Eh
Sum of electronic and thermal Free Energies -781.441160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9245 2.1181 -0.5123 8.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5239 -110.0029 -117.4246 -4.8823 2.7664 -0.1101

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