GENERAL INFO

Title: 000234645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O3
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: -990.042147581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3822 -2.1875 -2.2323 7.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9563 -119.1932 -128.2470 -15.3347 -17.0663 -5.4780

JOB |

Energies

Energy Value Units
SCF Done: -990.042051649 Eh
Zero-point correction 0.273018 Eh
Thermal correction to Energy 0.291292 Eh
Thermal correction to Enthalpy 0.292236 Eh
Thermal correction to Gibbs Free Energy 0.221928 Eh
Sum of electronic and zero-point Energies -989.769034 Eh
Sum of electronic and thermal Energies -989.750759 Eh
Sum of electronic and thermal Enthalpies -989.749815 Eh
Sum of electronic and thermal Free Energies -989.820124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4225 2.7963 1.1976 7.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0572 -125.7537 -119.6315 -22.2001 -3.4319 -0.5898

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