GENERAL INFO

Title: H+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330971
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: -781.619797446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8441 3.1735 -0.1725 6.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0232 -104.6796 -116.0303 5.6495 0.3225 2.1171

JOB |

Energies

Energy Value Units
SCF Done: -781.619797446 Eh
Zero-point correction 0.492103 Eh
Thermal correction to Energy 0.513120 Eh
Thermal correction to Enthalpy 0.514064 Eh
Thermal correction to Gibbs Free Energy 0.444824 Eh
Sum of electronic and zero-point Energies -781.127694 Eh
Sum of electronic and thermal Energies -781.106678 Eh
Sum of electronic and thermal Enthalpies -781.105734 Eh
Sum of electronic and thermal Free Energies -781.174974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8441 3.1735 -0.1725 6.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0232 -104.6796 -116.0302 5.6495 0.3225 2.1171

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