GENERAL INFO

Title: 5_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305478
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C9H18N
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: -407.899387064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1400 -1.2770 0.3486 5.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0944 -50.2212 -58.6883 -2.0255 -2.5964 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -407.899387064 Eh
Zero-point correction 0.261001 Eh
Thermal correction to Energy 0.272754 Eh
Thermal correction to Enthalpy 0.273698 Eh
Thermal correction to Gibbs Free Energy 0.222736 Eh
Sum of electronic and zero-point Energies -407.638386 Eh
Sum of electronic and thermal Energies -407.626633 Eh
Sum of electronic and thermal Enthalpies -407.625689 Eh
Sum of electronic and thermal Free Energies -407.676651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1400 -1.2770 0.3486 5.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0944 -50.2212 -58.6883 -2.0255 -2.5964 0.0107

Report data Creative Commons License
This HTML file Creative Commons License