GENERAL INFO

Title: 000054420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 4
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: -1183.00353057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7268 0.6466 0.5847 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2990 -154.9952 -152.5136 12.7052 -0.5410 2.5060

JOB |

Energies

Energy Value Units
SCF Done: -1183.00354206 Eh
Zero-point correction 0.363795 Eh
Thermal correction to Energy 0.386238 Eh
Thermal correction to Enthalpy 0.387182 Eh
Thermal correction to Gibbs Free Energy 0.309253 Eh
Sum of electronic and zero-point Energies -1182.639747 Eh
Sum of electronic and thermal Energies -1182.617304 Eh
Sum of electronic and thermal Enthalpies -1182.616360 Eh
Sum of electronic and thermal Free Energies -1182.694289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7198 0.6602 0.6018 2.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9657 -154.8615 -152.4879 13.1342 -0.2269 2.4773

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