GENERAL INFO

Title: 000268603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21N3
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: -1013.83664909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9444 3.2360 -2.3228 4.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1562 -147.6655 -141.3745 3.6762 -1.0198 0.0678

JOB |

Energies

Energy Value Units
SCF Done: -1013.83667150 Eh
Zero-point correction 0.377330 Eh
Thermal correction to Energy 0.397054 Eh
Thermal correction to Enthalpy 0.397998 Eh
Thermal correction to Gibbs Free Energy 0.328335 Eh
Sum of electronic and zero-point Energies -1013.459341 Eh
Sum of electronic and thermal Energies -1013.439618 Eh
Sum of electronic and thermal Enthalpies -1013.438674 Eh
Sum of electronic and thermal Free Energies -1013.508336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5349 3.9516 -1.5816 4.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1524 -148.1805 -141.7820 3.1451 -0.3745 -1.0996

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