GENERAL INFO

Title: 000281099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O4
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: -1260.28598298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5960 -5.6486 3.6877 6.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3242 -160.3683 -166.7026 -4.7835 -2.4789 1.9919

JOB |

Energies

Energy Value Units
SCF Done: -1260.28592638 Eh
Zero-point correction 0.393111 Eh
Thermal correction to Energy 0.419607 Eh
Thermal correction to Enthalpy 0.420552 Eh
Thermal correction to Gibbs Free Energy 0.334753 Eh
Sum of electronic and zero-point Energies -1259.892815 Eh
Sum of electronic and thermal Energies -1259.866319 Eh
Sum of electronic and thermal Enthalpies -1259.865375 Eh
Sum of electronic and thermal Free Energies -1259.951174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7721 6.5130 1.6890 6.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8700 -166.6049 -161.8692 0.5828 2.6903 2.5877

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