GENERAL INFO

Title: 000166455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1047.01179962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2551 0.2371 0.3231 5.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0656 -155.2950 -164.7535 -0.2700 -5.6021 -8.6171

JOB |

Energies

Energy Value Units
SCF Done: -1047.01177047 Eh
Zero-point correction 0.365119 Eh
Thermal correction to Energy 0.390592 Eh
Thermal correction to Enthalpy 0.391536 Eh
Thermal correction to Gibbs Free Energy 0.306756 Eh
Sum of electronic and zero-point Energies -1046.646651 Eh
Sum of electronic and thermal Energies -1046.621179 Eh
Sum of electronic and thermal Enthalpies -1046.620234 Eh
Sum of electronic and thermal Free Energies -1046.705014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2524 -0.4198 0.1380 5.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5353 -169.7333 -150.4527 -4.4155 0.7144 1.8922

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