GENERAL INFO

Title: 000259262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O3
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: -1198.76360601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3393 -0.5732 -1.8649 7.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2529 -136.7894 -160.2080 9.8916 -7.0935 7.7175

JOB |

Energies

Energy Value Units
SCF Done: -1198.76358979 Eh
Zero-point correction 0.333902 Eh
Thermal correction to Energy 0.357095 Eh
Thermal correction to Enthalpy 0.358039 Eh
Thermal correction to Gibbs Free Energy 0.278287 Eh
Sum of electronic and zero-point Energies -1198.429688 Eh
Sum of electronic and thermal Energies -1198.406495 Eh
Sum of electronic and thermal Enthalpies -1198.405551 Eh
Sum of electronic and thermal Free Energies -1198.485303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3175 0.4061 -1.9892 7.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7733 -139.4083 -157.7153 11.3560 5.5384 -10.4331

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