GENERAL INFO

Title: 000097230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -918.031817488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.4447 -0.0058 2.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6590 -132.4305 -130.7564 0.0158 7.6822 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -918.031819905 Eh
Zero-point correction 0.390247 Eh
Thermal correction to Energy 0.410508 Eh
Thermal correction to Enthalpy 0.411452 Eh
Thermal correction to Gibbs Free Energy 0.336648 Eh
Sum of electronic and zero-point Energies -917.641573 Eh
Sum of electronic and thermal Energies -917.621312 Eh
Sum of electronic and thermal Enthalpies -917.620368 Eh
Sum of electronic and thermal Free Energies -917.695172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.4447 0.0016 2.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5768 -132.6548 -130.8388 -0.0064 7.4635 0.0061

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