GENERAL INFO

Title: 000198998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1031.02877835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4293 0.0206 -0.6938 0.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4746 -141.6595 -138.7197 -0.0545 -0.8811 -0.4182

JOB |

Energies

Energy Value Units
SCF Done: -1031.02865521 Eh
Zero-point correction 0.386155 Eh
Thermal correction to Energy 0.406058 Eh
Thermal correction to Enthalpy 0.407002 Eh
Thermal correction to Gibbs Free Energy 0.336026 Eh
Sum of electronic and zero-point Energies -1030.642500 Eh
Sum of electronic and thermal Energies -1030.622597 Eh
Sum of electronic and thermal Enthalpies -1030.621653 Eh
Sum of electronic and thermal Free Energies -1030.692629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4408 0.0904 -0.6807 0.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4784 -141.5683 -138.7729 -0.1026 -0.9003 -0.6365

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