GENERAL INFO

Title: 000270388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O4
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: -1259.15483041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3975 -5.9303 -1.0014 6.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1946 -154.2985 -155.1371 -3.0430 3.3524 -4.9277

JOB |

Energies

Energy Value Units
SCF Done: -1259.15486088 Eh
Zero-point correction 0.372795 Eh
Thermal correction to Energy 0.397821 Eh
Thermal correction to Enthalpy 0.398765 Eh
Thermal correction to Gibbs Free Energy 0.312208 Eh
Sum of electronic and zero-point Energies -1258.782066 Eh
Sum of electronic and thermal Energies -1258.757040 Eh
Sum of electronic and thermal Enthalpies -1258.756096 Eh
Sum of electronic and thermal Free Energies -1258.842653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8086 5.8975 0.9490 6.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7436 -154.3596 -155.0710 4.1910 -3.7846 -4.6850

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