GENERAL INFO

Title: 000256860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N3O2
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: -1124.92981284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0465 -4.3897 -1.1398 4.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9051 -131.3898 -149.6653 -5.4724 -1.7821 6.3746

JOB |

Energies

Energy Value Units
SCF Done: -1124.92977532 Eh
Zero-point correction 0.353520 Eh
Thermal correction to Energy 0.375511 Eh
Thermal correction to Enthalpy 0.376456 Eh
Thermal correction to Gibbs Free Energy 0.298806 Eh
Sum of electronic and zero-point Energies -1124.576255 Eh
Sum of electronic and thermal Energies -1124.554264 Eh
Sum of electronic and thermal Enthalpies -1124.553320 Eh
Sum of electronic and thermal Free Energies -1124.630969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7040 1.6228 0.0353 4.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6614 -131.2351 -151.6598 9.0695 -0.1219 -0.0474

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