GENERAL INFO

Title: /DCM/PhMeIm PhMeIm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451740
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C10H10N2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -496.639361349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4049 3.4243 -0.7988 3.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4050 -65.9686 -73.1815 4.9506 -0.9335 1.5623

JOB |

Energies

Energy Value Units
SCF Done: -496.639361349 Eh
Zero-point correction 0.179806 Eh
Thermal correction to Energy 0.189418 Eh
Thermal correction to Enthalpy 0.190362 Eh
Thermal correction to Gibbs Free Energy 0.144479 Eh
Sum of electronic and zero-point Energies -496.459555 Eh
Sum of electronic and thermal Energies -496.449944 Eh
Sum of electronic and thermal Enthalpies -496.449000 Eh
Sum of electronic and thermal Free Energies -496.494883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4048 3.4243 -0.7988 3.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4050 -65.9686 -73.1815 4.9506 -0.9335 1.5623

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