GENERAL INFO

Title: 000183903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -970.981005543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0088 3.9323 -0.3170 4.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8122 -123.6399 -145.2700 11.9694 2.1340 -2.7295

JOB |

Energies

Energy Value Units
SCF Done: -970.980952661 Eh
Zero-point correction 0.363130 Eh
Thermal correction to Energy 0.383280 Eh
Thermal correction to Enthalpy 0.384225 Eh
Thermal correction to Gibbs Free Energy 0.313370 Eh
Sum of electronic and zero-point Energies -970.617823 Eh
Sum of electronic and thermal Energies -970.597672 Eh
Sum of electronic and thermal Enthalpies -970.596728 Eh
Sum of electronic and thermal Free Energies -970.667583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 -3.9411 0.0888 4.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4029 -123.7530 -145.5935 12.1874 -3.4472 0.6306

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