GENERAL INFO

Title: /Mechanism S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446078
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H9N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -402.623714835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6713 0.5881 0.0000 1.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4819 -53.5279 -50.2725 5.6124 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -402.623714835 Eh
Zero-point correction 0.158034 Eh
Thermal correction to Energy 0.165831 Eh
Thermal correction to Enthalpy 0.166775 Eh
Thermal correction to Gibbs Free Energy 0.124038 Eh
Sum of electronic and zero-point Energies -402.465681 Eh
Sum of electronic and thermal Energies -402.457884 Eh
Sum of electronic and thermal Enthalpies -402.456940 Eh
Sum of electronic and thermal Free Energies -402.499677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6713 0.5881 0.0000 1.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4819 -53.5279 -50.2725 5.6124 0.0000 0.0000

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