GENERAL INFO

Title: 000288311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O3
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: -952.056410246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8556 1.0841 0.0884 4.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6653 -118.4179 -126.1948 -17.7639 3.3350 -1.2940

JOB |

Energies

Energy Value Units
SCF Done: -952.056345174 Eh
Zero-point correction 0.267720 Eh
Thermal correction to Energy 0.285958 Eh
Thermal correction to Enthalpy 0.286902 Eh
Thermal correction to Gibbs Free Energy 0.220402 Eh
Sum of electronic and zero-point Energies -951.788625 Eh
Sum of electronic and thermal Energies -951.770388 Eh
Sum of electronic and thermal Enthalpies -951.769443 Eh
Sum of electronic and thermal Free Energies -951.835944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6847 1.5722 -0.0232 4.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9315 -122.4208 -126.4454 13.8004 0.0191 -0.1698

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