GENERAL INFO

Title: 000273348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O5
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: -1220.04756068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5438 1.7886 2.6161 6.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5214 -147.1043 -154.1035 26.3023 -1.5083 -1.2325

JOB |

Energies

Energy Value Units
SCF Done: -1220.04755842 Eh
Zero-point correction 0.357776 Eh
Thermal correction to Energy 0.381835 Eh
Thermal correction to Enthalpy 0.382779 Eh
Thermal correction to Gibbs Free Energy 0.299653 Eh
Sum of electronic and zero-point Energies -1219.689782 Eh
Sum of electronic and thermal Energies -1219.665723 Eh
Sum of electronic and thermal Enthalpies -1219.664779 Eh
Sum of electronic and thermal Free Energies -1219.747905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6921 2.0228 -2.0708 6.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7666 -145.6045 -153.3158 -23.6790 -7.9616 2.4727

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