GENERAL INFO

Title: 000047673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.583073035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0658 -0.2532 -0.5994 2.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7576 -80.7286 -87.9398 -2.6308 -3.2382 -4.0358

JOB |

Energies

Energy Value Units
SCF Done: -575.583082279 Eh
Zero-point correction 0.254012 Eh
Thermal correction to Energy 0.267242 Eh
Thermal correction to Enthalpy 0.268186 Eh
Thermal correction to Gibbs Free Energy 0.213486 Eh
Sum of electronic and zero-point Energies -575.329071 Eh
Sum of electronic and thermal Energies -575.315841 Eh
Sum of electronic and thermal Enthalpies -575.314896 Eh
Sum of electronic and thermal Free Energies -575.369596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0520 0.4006 0.5648 2.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9022 -80.7033 -87.6776 3.2448 3.0760 -4.1605

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