GENERAL INFO

Title: 000254440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157369
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: -1180.70363135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0057 -0.0002 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5482 -169.9151 -150.0029 0.3662 -13.9872 -0.3219

JOB |

Energies

Energy Value Units
SCF Done: -1180.70363156 Eh
Zero-point correction 0.319220 Eh
Thermal correction to Energy 0.341205 Eh
Thermal correction to Enthalpy 0.342149 Eh
Thermal correction to Gibbs Free Energy 0.263307 Eh
Sum of electronic and zero-point Energies -1180.384412 Eh
Sum of electronic and thermal Energies -1180.362427 Eh
Sum of electronic and thermal Enthalpies -1180.361483 Eh
Sum of electronic and thermal Free Energies -1180.440325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0057 -0.0001 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5386 -169.9206 -150.0071 -0.0286 -13.9663 0.0101

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