GENERAL INFO

Title: 000033471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -574.394625703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5465 0.9110 -0.9332 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5280 -73.2905 -88.9791 0.5501 2.5688 -0.6242

JOB |

Energies

Energy Value Units
SCF Done: -574.394629826 Eh
Zero-point correction 0.235847 Eh
Thermal correction to Energy 0.246902 Eh
Thermal correction to Enthalpy 0.247846 Eh
Thermal correction to Gibbs Free Energy 0.199303 Eh
Sum of electronic and zero-point Energies -574.158782 Eh
Sum of electronic and thermal Energies -574.147728 Eh
Sum of electronic and thermal Enthalpies -574.146784 Eh
Sum of electronic and thermal Free Energies -574.195327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5583 -0.8723 0.9248 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5702 -73.3216 -88.9966 -0.7873 -2.4102 -0.4954

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