GENERAL INFO

Title: 000298549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O3
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: -1105.38302344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2453 4.1753 -1.6890 11.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9504 -142.3228 -147.1595 4.9416 -1.1635 -2.1901

JOB |

Energies

Energy Value Units
SCF Done: -1105.38300752 Eh
Zero-point correction 0.308204 Eh
Thermal correction to Energy 0.331159 Eh
Thermal correction to Enthalpy 0.332103 Eh
Thermal correction to Gibbs Free Energy 0.253380 Eh
Sum of electronic and zero-point Energies -1105.074803 Eh
Sum of electronic and thermal Energies -1105.051849 Eh
Sum of electronic and thermal Enthalpies -1105.050905 Eh
Sum of electronic and thermal Free Energies -1105.129627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2797 4.4227 0.0938 11.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1244 -141.6470 -148.0037 5.0958 -0.0368 -0.1209

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