GENERAL INFO

Title: TS_A_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480008
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: -781.554353052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 8.0640 -3.2364 8.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5389 -91.0812 -103.6357 13.4219 -6.3772 -11.5177

JOB |

Energies

Energy Value Units
SCF Done: -781.554353052 Eh
Zero-point correction 0.483685 Eh
Thermal correction to Energy 0.506572 Eh
Thermal correction to Enthalpy 0.507516 Eh
Thermal correction to Gibbs Free Energy 0.431969 Eh
Sum of electronic and zero-point Energies -781.070668 Eh
Sum of electronic and thermal Energies -781.047781 Eh
Sum of electronic and thermal Enthalpies -781.046837 Eh
Sum of electronic and thermal Free Energies -781.122384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 8.0640 -3.2364 8.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5389 -91.0812 -103.6357 13.4219 -6.3772 -11.5177

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