GENERAL INFO

Title: prod1-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H8N
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: -364.034885359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 0.0051 4.7819 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8124 -52.6568 -2.2845 0.0024 -0.0188 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -364.034885359 Eh
Zero-point correction 0.140507 Eh
Thermal correction to Energy 0.148877 Eh
Thermal correction to Enthalpy 0.149821 Eh
Thermal correction to Gibbs Free Energy 0.106237 Eh
Sum of electronic and zero-point Energies -363.894379 Eh
Sum of electronic and thermal Energies -363.886008 Eh
Sum of electronic and thermal Enthalpies -363.885064 Eh
Sum of electronic and thermal Free Energies -363.928649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 0.0051 4.7819 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8124 -52.6568 -2.2845 0.0024 -0.0188 0.0219

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