GENERAL INFO

Title: 000232795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138894
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: -1164.84776236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6495 3.5115 -1.3438 3.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2241 -144.5862 -137.2634 -1.9831 -0.9031 -4.9389

JOB |

Energies

Energy Value Units
SCF Done: -1164.84770024 Eh
Zero-point correction 0.342050 Eh
Thermal correction to Energy 0.365873 Eh
Thermal correction to Enthalpy 0.366817 Eh
Thermal correction to Gibbs Free Energy 0.284043 Eh
Sum of electronic and zero-point Energies -1164.505651 Eh
Sum of electronic and thermal Energies -1164.481827 Eh
Sum of electronic and thermal Enthalpies -1164.480883 Eh
Sum of electronic and thermal Free Energies -1164.563657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 3.5802 -1.0742 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4884 -143.2417 -138.1032 -2.6343 -0.5373 -5.4200

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