GENERAL INFO

Title: 000222527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O4
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: -1183.07433181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0432 2.9314 -0.4594 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7553 -164.3887 -155.3755 -0.5928 0.9958 1.5358

JOB |

Energies

Energy Value Units
SCF Done: -1183.07432549 Eh
Zero-point correction 0.359065 Eh
Thermal correction to Energy 0.384125 Eh
Thermal correction to Enthalpy 0.385069 Eh
Thermal correction to Gibbs Free Energy 0.299974 Eh
Sum of electronic and zero-point Energies -1182.715260 Eh
Sum of electronic and thermal Energies -1182.690201 Eh
Sum of electronic and thermal Enthalpies -1182.689256 Eh
Sum of electronic and thermal Free Energies -1182.774351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 -2.9671 0.0171 2.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8582 -165.2688 -155.0102 -0.0684 -3.6074 0.0975

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