GENERAL INFO

Title: 000240084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O4
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: -1184.27441172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7505 -4.7683 -0.3968 7.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5266 -154.3426 -154.8126 -26.1248 -2.1738 3.1830

JOB |

Energies

Energy Value Units
SCF Done: -1184.27440729 Eh
Zero-point correction 0.385856 Eh
Thermal correction to Energy 0.410228 Eh
Thermal correction to Enthalpy 0.411172 Eh
Thermal correction to Gibbs Free Energy 0.328518 Eh
Sum of electronic and zero-point Energies -1183.888551 Eh
Sum of electronic and thermal Energies -1183.864180 Eh
Sum of electronic and thermal Enthalpies -1183.863236 Eh
Sum of electronic and thermal Free Energies -1183.945889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4826 3.7319 0.0318 7.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0750 -143.6144 -155.1411 -27.0387 1.3686 -3.3746

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