GENERAL INFO

Title: 000220496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133407
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: -1164.86555361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0410 -1.6033 0.4913 1.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4809 -135.7921 -139.8073 -9.1659 -5.6700 8.2434

JOB |

Energies

Energy Value Units
SCF Done: -1164.86543651 Eh
Zero-point correction 0.343673 Eh
Thermal correction to Energy 0.367001 Eh
Thermal correction to Enthalpy 0.367946 Eh
Thermal correction to Gibbs Free Energy 0.286178 Eh
Sum of electronic and zero-point Energies -1164.521763 Eh
Sum of electronic and thermal Energies -1164.498435 Eh
Sum of electronic and thermal Enthalpies -1164.497491 Eh
Sum of electronic and thermal Free Energies -1164.579259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8017 0.7479 -0.3035 1.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2220 -136.0630 -139.0956 7.2648 9.5070 6.8178

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