GENERAL INFO

Title: 000248372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150617
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: -1259.14507810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.8677 -0.0003 5.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2816 -164.4821 -171.4062 0.0006 -6.0631 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1259.14507701 Eh
Zero-point correction 0.373375 Eh
Thermal correction to Energy 0.398744 Eh
Thermal correction to Enthalpy 0.399689 Eh
Thermal correction to Gibbs Free Energy 0.314710 Eh
Sum of electronic and zero-point Energies -1258.771702 Eh
Sum of electronic and thermal Energies -1258.746333 Eh
Sum of electronic and thermal Enthalpies -1258.745388 Eh
Sum of electronic and thermal Free Energies -1258.830367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.8677 -0.0002 5.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3188 -165.0758 -171.3689 0.0002 6.2896 0.0000

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