GENERAL INFO

Title: 000262052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N3O3
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: -1199.99573899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1866 8.0776 1.7541 8.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4764 -159.9631 -152.8440 11.5001 7.4120 -6.0338

JOB |

Energies

Energy Value Units
SCF Done: -1199.99569412 Eh
Zero-point correction 0.353803 Eh
Thermal correction to Energy 0.378717 Eh
Thermal correction to Enthalpy 0.379661 Eh
Thermal correction to Gibbs Free Energy 0.295756 Eh
Sum of electronic and zero-point Energies -1199.641891 Eh
Sum of electronic and thermal Energies -1199.616977 Eh
Sum of electronic and thermal Enthalpies -1199.616033 Eh
Sum of electronic and thermal Free Energies -1199.699938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9796 8.2477 -0.8615 8.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5597 -162.9425 -151.3963 -10.3203 5.7232 4.2830

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