GENERAL INFO

Title: 000280114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19N3O
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: -1201.94670117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2939 0.7205 -2.0774 5.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5808 -142.8342 -161.0171 6.1732 8.9329 19.0283

JOB |

Energies

Energy Value Units
SCF Done: -1201.94659042 Eh
Zero-point correction 0.373725 Eh
Thermal correction to Energy 0.397006 Eh
Thermal correction to Enthalpy 0.397951 Eh
Thermal correction to Gibbs Free Energy 0.317724 Eh
Sum of electronic and zero-point Energies -1201.572865 Eh
Sum of electronic and thermal Energies -1201.549584 Eh
Sum of electronic and thermal Enthalpies -1201.548640 Eh
Sum of electronic and thermal Free Energies -1201.628867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4897 0.1286 1.6422 5.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5383 -134.0253 -171.6599 -9.8884 8.0452 -10.0245

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