GENERAL INFO

Title: /B3LYP Q_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478998
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H8N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -402.495489607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4620 -1.6013 -0.0000 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1087 -35.7640 -59.5224 2.5216 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -402.495489607 Eh
Zero-point correction 0.149860 Eh
Thermal correction to Energy 0.156641 Eh
Thermal correction to Enthalpy 0.157585 Eh
Thermal correction to Gibbs Free Energy 0.118638 Eh
Sum of electronic and zero-point Energies -402.345629 Eh
Sum of electronic and thermal Energies -402.338849 Eh
Sum of electronic and thermal Enthalpies -402.337905 Eh
Sum of electronic and thermal Free Energies -402.376851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4620 -1.6013 -0.0000 2.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1087 -35.7641 -59.5225 2.5216 0.0000 0.0000

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