GENERAL INFO

Title: tsB+C+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330982
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H33
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.550389503 Eh
Zero-point correction 0.485081 Eh
Thermal correction to Energy 0.508100 Eh
Thermal correction to Enthalpy 0.509044 Eh
Thermal correction to Gibbs Free Energy 0.433622 Eh
Sum of electronic and zero-point Energies -781.065308 Eh
Sum of electronic and thermal Energies -781.042289 Eh
Sum of electronic and thermal Enthalpies -781.041345 Eh
Sum of electronic and thermal Free Energies -781.116767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3245 -1.8786 0.4222 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1699 -109.6106 -113.7291 -0.2545 -3.1588 0.5507

JOB |

Energies

Energy Value Units
SCF Done: -781.550389503 Eh
Zero-point correction 0.485081 Eh
Thermal correction to Energy 0.508100 Eh
Thermal correction to Enthalpy 0.509044 Eh
Thermal correction to Gibbs Free Energy 0.433622 Eh
Sum of electronic and zero-point Energies -781.065308 Eh
Sum of electronic and thermal Energies -781.042289 Eh
Sum of electronic and thermal Enthalpies -781.041345 Eh
Sum of electronic and thermal Free Energies -781.116767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3245 -1.8786 0.4222 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1699 -109.6106 -113.7291 -0.2545 -3.1588 0.5507

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