GENERAL INFO

Title: 000288305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19N3O3
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: -1314.13491373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6226 2.0400 0.6502 2.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6815 -178.0741 -171.9637 -1.7032 -5.3402 -1.6442

JOB |

Energies

Energy Value Units
SCF Done: -1314.13481739 Eh
Zero-point correction 0.375750 Eh
Thermal correction to Energy 0.399978 Eh
Thermal correction to Enthalpy 0.400922 Eh
Thermal correction to Gibbs Free Energy 0.319090 Eh
Sum of electronic and zero-point Energies -1313.759068 Eh
Sum of electronic and thermal Energies -1313.734839 Eh
Sum of electronic and thermal Enthalpies -1313.733895 Eh
Sum of electronic and thermal Free Energies -1313.815727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7126 1.9157 0.8907 2.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8547 -178.0294 -171.9915 1.1143 -6.5470 -2.6759

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