GENERAL INFO

Title: 000233939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138374
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: -1180.71614822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.7196 0.0001 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8476 -121.2710 -155.5858 0.0006 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1180.71614822 Eh
Zero-point correction 0.319638 Eh
Thermal correction to Energy 0.342194 Eh
Thermal correction to Enthalpy 0.343139 Eh
Thermal correction to Gibbs Free Energy 0.265788 Eh
Sum of electronic and zero-point Energies -1180.396510 Eh
Sum of electronic and thermal Energies -1180.373954 Eh
Sum of electronic and thermal Enthalpies -1180.373010 Eh
Sum of electronic and thermal Free Energies -1180.450360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7196 -0.0001 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8476 -122.2224 -155.5857 0.0000 0.0006 0.0000

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