GENERAL INFO

Title: 8_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305417
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: -329.378546245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 0.4320 0.0466 2.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0332 -36.5917 -46.6091 0.2189 0.2627 0.4498

JOB |

Energies

Energy Value Units
SCF Done: -329.378546245 Eh
Zero-point correction 0.204903 Eh
Thermal correction to Energy 0.213417 Eh
Thermal correction to Enthalpy 0.214361 Eh
Thermal correction to Gibbs Free Energy 0.172255 Eh
Sum of electronic and zero-point Energies -329.173644 Eh
Sum of electronic and thermal Energies -329.165130 Eh
Sum of electronic and thermal Enthalpies -329.164186 Eh
Sum of electronic and thermal Free Energies -329.206291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 0.4320 0.0466 2.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0332 -36.5917 -46.6091 0.2189 0.2627 0.4498

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