GENERAL INFO

Title: 000033820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 5
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: -979.376042921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2551 2.0443 0.0852 3.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0383 -135.8212 -143.6548 14.7719 0.6445 -0.1441

JOB |

Energies

Energy Value Units
SCF Done: -979.376024779 Eh
Zero-point correction 0.513457 Eh
Thermal correction to Energy 0.541295 Eh
Thermal correction to Enthalpy 0.542239 Eh
Thermal correction to Gibbs Free Energy 0.448978 Eh
Sum of electronic and zero-point Energies -978.862568 Eh
Sum of electronic and thermal Energies -978.834730 Eh
Sum of electronic and thermal Enthalpies -978.833786 Eh
Sum of electronic and thermal Free Energies -978.927047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2365 2.0652 0.0724 3.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9386 -136.2946 -143.6523 15.6057 0.5687 -0.1924

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