GENERAL INFO

Title: 000289690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.805074574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8426 0.0622 2.0260 4.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6465 -108.7966 -118.5398 0.6516 13.2062 4.5404

JOB |

Energies

Energy Value Units
SCF Done: -839.805089806 Eh
Zero-point correction 0.266476 Eh
Thermal correction to Energy 0.282326 Eh
Thermal correction to Enthalpy 0.283270 Eh
Thermal correction to Gibbs Free Energy 0.222110 Eh
Sum of electronic and zero-point Energies -839.538614 Eh
Sum of electronic and thermal Energies -839.522764 Eh
Sum of electronic and thermal Enthalpies -839.521820 Eh
Sum of electronic and thermal Free Energies -839.582979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8254 -0.3104 -2.0354 4.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7618 -108.2051 -119.6480 -2.4976 -13.4319 3.3945

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