GENERAL INFO

Title: 000284927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O4
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: -1142.59648550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9373 1.1181 -1.2813 2.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0716 -142.7933 -144.3458 1.4634 1.0008 8.3027

JOB |

Energies

Energy Value Units
SCF Done: -1142.59639762 Eh
Zero-point correction 0.310938 Eh
Thermal correction to Energy 0.333107 Eh
Thermal correction to Enthalpy 0.334051 Eh
Thermal correction to Gibbs Free Energy 0.258780 Eh
Sum of electronic and zero-point Energies -1142.285460 Eh
Sum of electronic and thermal Energies -1142.263291 Eh
Sum of electronic and thermal Enthalpies -1142.262347 Eh
Sum of electronic and thermal Free Energies -1142.337618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9706 -0.3812 -1.6171 2.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0308 -136.1681 -150.9406 1.4186 0.8130 -3.6896

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