GENERAL INFO

Title: 6_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305450
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C7H14N
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: -329.376772029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2635 0.8941 0.4611 1.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6119 -37.3964 -45.7248 0.6559 -1.8730 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -329.376772029 Eh
Zero-point correction 0.203736 Eh
Thermal correction to Energy 0.212798 Eh
Thermal correction to Enthalpy 0.213742 Eh
Thermal correction to Gibbs Free Energy 0.169748 Eh
Sum of electronic and zero-point Energies -329.173036 Eh
Sum of electronic and thermal Energies -329.163974 Eh
Sum of electronic and thermal Enthalpies -329.163030 Eh
Sum of electronic and thermal Free Energies -329.207024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2635 0.8941 0.4611 1.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6118 -37.3964 -45.7248 0.6559 -1.8730 0.0091

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