GENERAL INFO

Title: 10_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305439
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C6H12N
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: -290.123542655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4491 -2.1815 0.0874 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9126 -31.3019 -40.6763 -0.1237 0.1089 -0.7792

JOB |

Energies

Energy Value Units
SCF Done: -290.123542655 Eh
Zero-point correction 0.176989 Eh
Thermal correction to Energy 0.184016 Eh
Thermal correction to Enthalpy 0.184960 Eh
Thermal correction to Gibbs Free Energy 0.146256 Eh
Sum of electronic and zero-point Energies -289.946554 Eh
Sum of electronic and thermal Energies -289.939527 Eh
Sum of electronic and thermal Enthalpies -289.938583 Eh
Sum of electronic and thermal Free Energies -289.977287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4491 -2.1815 0.0874 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9126 -31.3019 -40.6763 -0.1237 0.1089 -0.7792

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