GENERAL INFO

Title: DCM_N2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -109.521919829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0278 -11.2723 -10.3994 -0.7971 -0.1953 -0.2275

JOB |

Energies

Energy Value Units
SCF Done: -109.521919829 Eh
Zero-point correction 0.005600 Eh
Thermal correction to Energy 0.007961 Eh
Thermal correction to Enthalpy 0.008905 Eh
Thermal correction to Gibbs Free Energy -0.012848 Eh
Sum of electronic and zero-point Energies -109.516319 Eh
Sum of electronic and thermal Energies -109.513959 Eh
Sum of electronic and thermal Enthalpies -109.513015 Eh
Sum of electronic and thermal Free Energies -109.534768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0278 -11.2723 -10.3994 -0.7971 -0.1953 -0.2275

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