GENERAL INFO

Title: 000259749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2
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: -614.848471519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5116 2.5087 -0.0501 2.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6945 -79.7997 -93.1713 5.2314 4.7630 0.3245

JOB |

Energies

Energy Value Units
SCF Done: -614.848427645 Eh
Zero-point correction 0.282198 Eh
Thermal correction to Energy 0.297115 Eh
Thermal correction to Enthalpy 0.298059 Eh
Thermal correction to Gibbs Free Energy 0.239927 Eh
Sum of electronic and zero-point Energies -614.566230 Eh
Sum of electronic and thermal Energies -614.551313 Eh
Sum of electronic and thermal Enthalpies -614.550369 Eh
Sum of electronic and thermal Free Energies -614.608501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3809 -2.1949 -1.2638 2.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1033 -83.8492 -89.9571 -2.6890 -6.9397 5.6724

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