GENERAL INFO

Title: 000203484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4
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: -839.562542544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3615 -1.2103 -1.3071 3.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3785 -102.4220 -122.7421 6.7910 4.3030 2.0212

JOB |

Energies

Energy Value Units
SCF Done: -839.562548745 Eh
Zero-point correction 0.334402 Eh
Thermal correction to Energy 0.352541 Eh
Thermal correction to Enthalpy 0.353485 Eh
Thermal correction to Gibbs Free Energy 0.286916 Eh
Sum of electronic and zero-point Energies -839.228147 Eh
Sum of electronic and thermal Energies -839.210008 Eh
Sum of electronic and thermal Enthalpies -839.209063 Eh
Sum of electronic and thermal Free Energies -839.275632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3613 1.2398 1.2796 3.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5973 -102.5525 -122.7135 -7.2417 -4.1543 1.8610

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