GENERAL INFO

Title: 000244301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O4
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: -1180.66620292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0870 -2.8735 2.5241 3.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1867 -142.4672 -157.3292 22.1822 -12.9762 -1.9373

JOB |

Energies

Energy Value Units
SCF Done: -1180.66620271 Eh
Zero-point correction 0.317332 Eh
Thermal correction to Energy 0.339804 Eh
Thermal correction to Enthalpy 0.340748 Eh
Thermal correction to Gibbs Free Energy 0.262707 Eh
Sum of electronic and zero-point Energies -1180.348871 Eh
Sum of electronic and thermal Energies -1180.326399 Eh
Sum of electronic and thermal Enthalpies -1180.325455 Eh
Sum of electronic and thermal Free Energies -1180.403496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 -2.8885 2.5070 3.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1436 -142.4825 -157.5348 22.2644 -12.7888 -1.7093

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