GENERAL INFO

Title: 000214586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O4
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: -1146.18246323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7845 0.6596 -1.0284 2.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4695 -140.9771 -143.0874 10.2403 -5.2633 -1.5861

JOB |

Energies

Energy Value Units
SCF Done: -1146.18252636 Eh
Zero-point correction 0.379779 Eh
Thermal correction to Energy 0.403110 Eh
Thermal correction to Enthalpy 0.404055 Eh
Thermal correction to Gibbs Free Energy 0.325855 Eh
Sum of electronic and zero-point Energies -1145.802747 Eh
Sum of electronic and thermal Energies -1145.779416 Eh
Sum of electronic and thermal Enthalpies -1145.778472 Eh
Sum of electronic and thermal Free Energies -1145.856672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7980 -0.5709 -1.0576 2.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9641 -139.4484 -143.6969 10.6088 4.6120 1.4418

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