GENERAL INFO

Title: 000009353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6116
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: -575.602887078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5133 2.8958 1.0919 3.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8472 -74.3674 -89.4661 -0.7652 -1.0740 0.2236

JOB |

Energies

Energy Value Units
SCF Done: -575.602886894 Eh
Zero-point correction 0.254580 Eh
Thermal correction to Energy 0.267916 Eh
Thermal correction to Enthalpy 0.268860 Eh
Thermal correction to Gibbs Free Energy 0.215397 Eh
Sum of electronic and zero-point Energies -575.348307 Eh
Sum of electronic and thermal Energies -575.334971 Eh
Sum of electronic and thermal Enthalpies -575.334027 Eh
Sum of electronic and thermal Free Energies -575.387489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4933 2.9483 0.9519 3.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0113 -74.3515 -89.5233 -1.3158 -1.2741 -0.6089

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