GENERAL INFO

Title: prod2-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H9N2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -419.360279178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8766 0.4026 6.2665 6.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0911 -43.7730 -23.8885 1.0281 -1.7830 0.5288

JOB |

Energies

Energy Value Units
SCF Done: -419.360279178 Eh
Zero-point correction 0.157448 Eh
Thermal correction to Energy 0.166781 Eh
Thermal correction to Enthalpy 0.167725 Eh
Thermal correction to Gibbs Free Energy 0.121335 Eh
Sum of electronic and zero-point Energies -419.202831 Eh
Sum of electronic and thermal Energies -419.193498 Eh
Sum of electronic and thermal Enthalpies -419.192554 Eh
Sum of electronic and thermal Free Energies -419.238944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8766 0.4026 6.2665 6.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0911 -43.7730 -23.8885 1.0281 -1.7829 0.5288

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