GENERAL INFO

Title: 000155621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 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: -1198.11445925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2565 0.4350 -1.2692 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5007 -155.7797 -159.0407 0.9704 -6.0122 0.6601

JOB |

Energies

Energy Value Units
SCF Done: -1198.11450527 Eh
Zero-point correction 0.375024 Eh
Thermal correction to Energy 0.397740 Eh
Thermal correction to Enthalpy 0.398684 Eh
Thermal correction to Gibbs Free Energy 0.322116 Eh
Sum of electronic and zero-point Energies -1197.739481 Eh
Sum of electronic and thermal Energies -1197.716765 Eh
Sum of electronic and thermal Enthalpies -1197.715821 Eh
Sum of electronic and thermal Free Energies -1197.792389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2412 0.7233 1.1612 2.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1776 -155.6816 -158.3609 0.1669 5.7882 -2.4523

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