GENERAL INFO

Title: 000190865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 3 O 3
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: -1312.97919589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3116 -3.8224 1.3500 4.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3244 -180.5967 -170.9073 12.1468 -8.4230 -10.7763

JOB |

Energies

Energy Value Units
SCF Done: -1312.97907677 Eh
Zero-point correction 0.352744 Eh
Thermal correction to Energy 0.376480 Eh
Thermal correction to Enthalpy 0.377424 Eh
Thermal correction to Gibbs Free Energy 0.298774 Eh
Sum of electronic and zero-point Energies -1312.626332 Eh
Sum of electronic and thermal Energies -1312.602597 Eh
Sum of electronic and thermal Enthalpies -1312.601653 Eh
Sum of electronic and thermal Free Energies -1312.680303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1122 4.2014 0.6997 4.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3998 -181.5379 -174.8228 2.6295 9.0490 9.6044

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