GENERAL INFO

Title: 2_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305420
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H20N
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -447.159631048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8538 4.9283 1.0368 6.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3702 -50.6534 -65.2808 -4.3158 -2.9210 -1.0351

JOB |

Energies

Energy Value Units
SCF Done: -447.159631048 Eh
Zero-point correction 0.290367 Eh
Thermal correction to Energy 0.302936 Eh
Thermal correction to Enthalpy 0.303880 Eh
Thermal correction to Gibbs Free Energy 0.252016 Eh
Sum of electronic and zero-point Energies -446.869264 Eh
Sum of electronic and thermal Energies -446.856695 Eh
Sum of electronic and thermal Enthalpies -446.855751 Eh
Sum of electronic and thermal Free Energies -446.907615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8538 4.9283 1.0368 6.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3702 -50.6534 -65.2808 -4.3158 -2.9210 -1.0351

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