GENERAL INFO

Title: 21_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305387
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C5H6N
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: -248.449049906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8923 -0.0000 -0.0001 2.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4668 -21.1079 -36.2054 0.0001 0.0010 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -248.449049906 Eh
Zero-point correction 0.103449 Eh
Thermal correction to Energy 0.107805 Eh
Thermal correction to Enthalpy 0.108749 Eh
Thermal correction to Gibbs Free Energy 0.075967 Eh
Sum of electronic and zero-point Energies -248.345601 Eh
Sum of electronic and thermal Energies -248.341245 Eh
Sum of electronic and thermal Enthalpies -248.340301 Eh
Sum of electronic and thermal Free Energies -248.373083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8923 -0.0000 -0.0001 2.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4668 -21.1079 -36.2054 0.0001 0.0010 -0.0021

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