GENERAL INFO

Title: 000249350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N3
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: -1051.86215240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6844 -3.7766 1.5806 4.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2569 -130.1416 -144.0416 7.5344 3.4535 -0.3051

JOB |

Energies

Energy Value Units
SCF Done: -1051.86219386 Eh
Zero-point correction 0.380171 Eh
Thermal correction to Energy 0.401938 Eh
Thermal correction to Enthalpy 0.402882 Eh
Thermal correction to Gibbs Free Energy 0.326292 Eh
Sum of electronic and zero-point Energies -1051.482023 Eh
Sum of electronic and thermal Energies -1051.460256 Eh
Sum of electronic and thermal Enthalpies -1051.459312 Eh
Sum of electronic and thermal Free Energies -1051.535902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6425 1.8034 -0.8432 4.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3426 -151.4588 -143.7092 0.6810 -3.4139 -4.0314

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