GENERAL INFO

Title: 000090187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4
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: -1032.22780677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2379 1.2085 0.7192 2.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1034 -134.2709 -150.1714 4.8078 0.4211 -7.1482

JOB |

Energies

Energy Value Units
SCF Done: -1032.22779166 Eh
Zero-point correction 0.406535 Eh
Thermal correction to Energy 0.429399 Eh
Thermal correction to Enthalpy 0.430344 Eh
Thermal correction to Gibbs Free Energy 0.351500 Eh
Sum of electronic and zero-point Energies -1031.821257 Eh
Sum of electronic and thermal Energies -1031.798392 Eh
Sum of electronic and thermal Enthalpies -1031.797448 Eh
Sum of electronic and thermal Free Energies -1031.876292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0027 -1.3519 1.0716 2.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0900 -134.1795 -152.4872 6.3132 -0.3627 4.7924

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