GENERAL INFO

Title: 9_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305473
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C8H16N
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: -368.642808769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0482 1.0238 -0.7483 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6773 -42.8260 -52.6806 0.2121 1.3329 0.2102

JOB |

Energies

Energy Value Units
SCF Done: -368.642808769 Eh
Zero-point correction 0.233756 Eh
Thermal correction to Energy 0.243427 Eh
Thermal correction to Enthalpy 0.244371 Eh
Thermal correction to Gibbs Free Energy 0.199494 Eh
Sum of electronic and zero-point Energies -368.409053 Eh
Sum of electronic and thermal Energies -368.399382 Eh
Sum of electronic and thermal Enthalpies -368.398437 Eh
Sum of electronic and thermal Free Energies -368.443315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0482 1.0238 -0.7483 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6773 -42.8260 -52.6806 0.2121 1.3329 0.2102

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