GENERAL INFO

Title: 000251688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO5
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: -1164.81529062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9210 1.6265 0.6825 7.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8012 -137.3603 -135.6990 -8.7128 -13.9714 4.5626

JOB |

Energies

Energy Value Units
SCF Done: -1164.81506576 Eh
Zero-point correction 0.340796 Eh
Thermal correction to Energy 0.365163 Eh
Thermal correction to Enthalpy 0.366107 Eh
Thermal correction to Gibbs Free Energy 0.284598 Eh
Sum of electronic and zero-point Energies -1164.474270 Eh
Sum of electronic and thermal Energies -1164.449902 Eh
Sum of electronic and thermal Enthalpies -1164.448958 Eh
Sum of electronic and thermal Free Energies -1164.530468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6762 -2.1413 1.3689 7.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9368 -135.2761 -142.1586 -13.5241 5.6006 -0.8456

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