GENERAL INFO

Title: 000213164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O4
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: -1185.44235472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0423 1.5912 -0.1502 1.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3731 -135.3269 -162.1060 -8.8450 -17.1095 4.3292

JOB |

Energies

Energy Value Units
SCF Done: -1185.44243335 Eh
Zero-point correction 0.407043 Eh
Thermal correction to Energy 0.432938 Eh
Thermal correction to Enthalpy 0.433882 Eh
Thermal correction to Gibbs Free Energy 0.346663 Eh
Sum of electronic and zero-point Energies -1185.035390 Eh
Sum of electronic and thermal Energies -1185.009495 Eh
Sum of electronic and thermal Enthalpies -1185.008551 Eh
Sum of electronic and thermal Free Energies -1185.095771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6062 -1.8014 -0.1636 1.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9687 -140.6185 -159.8133 3.3791 20.0116 3.9080

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