GENERAL INFO

Title: 000184694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -973.377189880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5174 0.1921 -2.0826 2.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6711 -145.5531 -145.7996 1.3305 0.3098 3.5540

JOB |

Energies

Energy Value Units
SCF Done: -973.377145356 Eh
Zero-point correction 0.405801 Eh
Thermal correction to Energy 0.427596 Eh
Thermal correction to Enthalpy 0.428540 Eh
Thermal correction to Gibbs Free Energy 0.354324 Eh
Sum of electronic and zero-point Energies -972.971345 Eh
Sum of electronic and thermal Energies -972.949549 Eh
Sum of electronic and thermal Enthalpies -972.948605 Eh
Sum of electronic and thermal Free Energies -973.022821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4738 -0.8972 1.9225 2.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6001 -147.7067 -141.8146 -4.5860 -4.3162 2.5783

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