GENERAL INFO

Title: 000232088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139464
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: -1259.17124943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1462 -166.9816 -152.9515 19.2323 -0.0109 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1259.17124963 Eh
Zero-point correction 0.374005 Eh
Thermal correction to Energy 0.398373 Eh
Thermal correction to Enthalpy 0.399318 Eh
Thermal correction to Gibbs Free Energy 0.311418 Eh
Sum of electronic and zero-point Energies -1258.797244 Eh
Sum of electronic and thermal Energies -1258.772876 Eh
Sum of electronic and thermal Enthalpies -1258.771932 Eh
Sum of electronic and thermal Free Energies -1258.859831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1946 -166.9331 -152.9515 -19.3012 0.0109 0.0070

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