GENERAL INFO

Title: 000253682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158217
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: -1259.20651549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3956 -3.8135 -0.0373 4.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0062 -138.1025 -168.7300 5.5807 -8.0866 4.9396

JOB |

Energies

Energy Value Units
SCF Done: -1259.20651401 Eh
Zero-point correction 0.375557 Eh
Thermal correction to Energy 0.399782 Eh
Thermal correction to Enthalpy 0.400726 Eh
Thermal correction to Gibbs Free Energy 0.317862 Eh
Sum of electronic and zero-point Energies -1258.830957 Eh
Sum of electronic and thermal Energies -1258.806732 Eh
Sum of electronic and thermal Enthalpies -1258.805788 Eh
Sum of electronic and thermal Free Energies -1258.888652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3641 3.8246 0.0704 4.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3131 -137.2642 -167.5400 5.7932 8.1701 -4.3979

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