GENERAL INFO

Title: 000271561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N3O2
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: -1046.32337566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0681 5.1827 0.7116 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0439 -118.7230 -143.0639 3.6807 -3.0012 3.2990

JOB |

Energies

Energy Value Units
SCF Done: -1046.32337550 Eh
Zero-point correction 0.296066 Eh
Thermal correction to Energy 0.316286 Eh
Thermal correction to Enthalpy 0.317230 Eh
Thermal correction to Gibbs Free Energy 0.242835 Eh
Sum of electronic and zero-point Energies -1046.027309 Eh
Sum of electronic and thermal Energies -1046.007089 Eh
Sum of electronic and thermal Enthalpies -1046.006145 Eh
Sum of electronic and thermal Free Energies -1046.080541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2413 5.1702 0.7637 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5558 -118.5306 -142.8281 3.8524 -3.9655 3.0811

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