GENERAL INFO

Title: 000267438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O2
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: -914.957020033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1086 -0.6174 2.8223 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8657 -126.1382 -124.2449 -5.1182 8.1507 17.8375

JOB |

Energies

Energy Value Units
SCF Done: -914.956942652 Eh
Zero-point correction 0.268837 Eh
Thermal correction to Energy 0.286809 Eh
Thermal correction to Enthalpy 0.287753 Eh
Thermal correction to Gibbs Free Energy 0.221755 Eh
Sum of electronic and zero-point Energies -914.688106 Eh
Sum of electronic and thermal Energies -914.670134 Eh
Sum of electronic and thermal Enthalpies -914.669190 Eh
Sum of electronic and thermal Free Energies -914.735188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2653 -0.0122 -2.8789 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0193 -118.8980 -132.9388 1.8982 6.0328 -16.8390

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