GENERAL INFO

Title: 23_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305386
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C7H10N
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: -326.993428764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -1.9521 -0.0012 1.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3443 -30.0848 -48.1857 -0.0000 -0.0046 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -326.993428764 Eh
Zero-point correction 0.158333 Eh
Thermal correction to Energy 0.166105 Eh
Thermal correction to Enthalpy 0.167049 Eh
Thermal correction to Gibbs Free Energy 0.125951 Eh
Sum of electronic and zero-point Energies -326.835095 Eh
Sum of electronic and thermal Energies -326.827324 Eh
Sum of electronic and thermal Enthalpies -326.826380 Eh
Sum of electronic and thermal Free Energies -326.867478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -1.9521 -0.0012 1.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3443 -30.0848 -48.1857 -0.0000 -0.0046 -0.0004

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