GENERAL INFO

Title: tsI+K+IRCP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330974
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C20H33
Calculation type: Geometry optimization Minimum
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: -781.643862100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0512 4.6147 -0.1553 7.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2631 -99.5206 -116.4712 8.7993 -2.0428 -1.3576

JOB |

Energies

Energy Value Units
SCF Done: -781.643862100 Eh
Zero-point correction 0.493302 Eh
Thermal correction to Energy 0.513815 Eh
Thermal correction to Enthalpy 0.514760 Eh
Thermal correction to Gibbs Free Energy 0.446728 Eh
Sum of electronic and zero-point Energies -781.150560 Eh
Sum of electronic and thermal Energies -781.130047 Eh
Sum of electronic and thermal Enthalpies -781.129103 Eh
Sum of electronic and thermal Free Energies -781.197134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0512 4.6147 -0.1553 7.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2631 -99.5206 -116.4712 8.7993 -2.0428 -1.3576

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