GENERAL INFO

Title: 000133537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1010.13459864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8063 2.5731 0.7711 3.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6985 -138.1608 -135.3771 -6.7226 -4.8107 -6.6135

JOB |

Energies

Energy Value Units
SCF Done: -1010.13457543 Eh
Zero-point correction 0.387007 Eh
Thermal correction to Energy 0.409401 Eh
Thermal correction to Enthalpy 0.410345 Eh
Thermal correction to Gibbs Free Energy 0.333628 Eh
Sum of electronic and zero-point Energies -1009.747569 Eh
Sum of electronic and thermal Energies -1009.725174 Eh
Sum of electronic and thermal Enthalpies -1009.724230 Eh
Sum of electronic and thermal Free Energies -1009.800948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3753 1.8431 0.5487 3.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2076 -136.7972 -134.5302 -1.3565 -4.7354 -5.2057

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