GENERAL INFO

Title: 000193575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.678411496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0798 0.0313 0.0149 0.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
251.3385 -120.9228 -101.4996 0.7514 7.1720 -3.2558

JOB |

Energies

Energy Value Units
SCF Done: -918.678388767 Eh
Zero-point correction 0.412885 Eh
Thermal correction to Energy 0.435175 Eh
Thermal correction to Enthalpy 0.436120 Eh
Thermal correction to Gibbs Free Energy 0.360592 Eh
Sum of electronic and zero-point Energies -918.265504 Eh
Sum of electronic and thermal Energies -918.243213 Eh
Sum of electronic and thermal Enthalpies -918.242269 Eh
Sum of electronic and thermal Free Energies -918.317797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0027 -0.0494 0.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
251.4538 -101.0723 -121.4608 3.4988 -0.0029 0.0072

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