GENERAL INFO

Title: 1_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305466
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: -368.636571150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5862 1.5419 0.4028 5.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8810 -45.1482 -53.5850 0.8014 -0.2594 0.1867

JOB |

Energies

Energy Value Units
SCF Done: -368.636571150 Eh
Zero-point correction 0.232745 Eh
Thermal correction to Energy 0.242370 Eh
Thermal correction to Enthalpy 0.243314 Eh
Thermal correction to Gibbs Free Energy 0.199229 Eh
Sum of electronic and zero-point Energies -368.403826 Eh
Sum of electronic and thermal Energies -368.394201 Eh
Sum of electronic and thermal Enthalpies -368.393257 Eh
Sum of electronic and thermal Free Energies -368.437342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5862 1.5419 0.4028 5.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8810 -45.1482 -53.5850 0.8014 -0.2594 0.1867

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