GENERAL INFO

Title: 000282372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N3O3
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: -1121.42036784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1765 0.5321 -0.5875 1.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7616 -138.5509 -163.0390 -1.2121 -14.9125 -12.4715

JOB |

Energies

Energy Value Units
SCF Done: -1121.42031984 Eh
Zero-point correction 0.300526 Eh
Thermal correction to Energy 0.321373 Eh
Thermal correction to Enthalpy 0.322317 Eh
Thermal correction to Gibbs Free Energy 0.246535 Eh
Sum of electronic and zero-point Energies -1121.119794 Eh
Sum of electronic and thermal Energies -1121.098947 Eh
Sum of electronic and thermal Enthalpies -1121.098003 Eh
Sum of electronic and thermal Free Energies -1121.173785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2704 -0.0686 0.6283 1.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5089 -161.3203 -132.1449 22.1729 -6.1995 -0.9268

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