GENERAL INFO

Title: prod0-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H5N2
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: -340.724972335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0007 8.3480 8.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3071 -45.3401 -10.3628 0.0000 -0.0021 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -340.724972335 Eh
Zero-point correction 0.098995 Eh
Thermal correction to Energy 0.105463 Eh
Thermal correction to Enthalpy 0.106407 Eh
Thermal correction to Gibbs Free Energy 0.068420 Eh
Sum of electronic and zero-point Energies -340.625977 Eh
Sum of electronic and thermal Energies -340.619509 Eh
Sum of electronic and thermal Enthalpies -340.618565 Eh
Sum of electronic and thermal Free Energies -340.656552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0007 8.3480 8.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3071 -45.3401 -10.3628 0.0000 -0.0021 -0.0036

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