GENERAL INFO

Title: K+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330965
Program: Gaussian 16 ES64L-G16RevC.01
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: -781.643436165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5654 3.4161 -0.6923 7.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6332 -106.1489 -114.2949 7.6853 -0.5971 -3.1231

JOB |

Energies

Energy Value Units
SCF Done: -781.643436165 Eh
Zero-point correction 0.492088 Eh
Thermal correction to Energy 0.512049 Eh
Thermal correction to Enthalpy 0.512994 Eh
Thermal correction to Gibbs Free Energy 0.446214 Eh
Sum of electronic and zero-point Energies -781.151348 Eh
Sum of electronic and thermal Energies -781.131387 Eh
Sum of electronic and thermal Enthalpies -781.130443 Eh
Sum of electronic and thermal Free Energies -781.197222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5654 3.4161 -0.6923 7.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6332 -106.1489 -114.2949 7.6853 -0.5971 -3.1231

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