GENERAL INFO

Title: 3_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305392
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: -329.364926971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4363 1.0990 -0.5406 4.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5145 -40.1207 -46.5732 -0.4097 -0.1267 -1.6090

JOB |

Energies

Energy Value Units
SCF Done: -329.364926971 Eh
Zero-point correction 0.203682 Eh
Thermal correction to Energy 0.212621 Eh
Thermal correction to Enthalpy 0.213565 Eh
Thermal correction to Gibbs Free Energy 0.170615 Eh
Sum of electronic and zero-point Energies -329.161245 Eh
Sum of electronic and thermal Energies -329.152306 Eh
Sum of electronic and thermal Enthalpies -329.151362 Eh
Sum of electronic and thermal Free Energies -329.194312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4363 1.0990 -0.5406 4.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5145 -40.1208 -46.5732 -0.4097 -0.1267 -1.6090

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