GENERAL INFO

Title: 000239134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO4
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: -1203.83527836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5244 3.5976 -3.7928 6.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8472 -130.9883 -159.8909 0.0895 5.6586 20.5315

JOB |

Energies

Energy Value Units
SCF Done: -1203.83528388 Eh
Zero-point correction 0.354787 Eh
Thermal correction to Energy 0.378931 Eh
Thermal correction to Enthalpy 0.379875 Eh
Thermal correction to Gibbs Free Energy 0.300538 Eh
Sum of electronic and zero-point Energies -1203.480497 Eh
Sum of electronic and thermal Energies -1203.456353 Eh
Sum of electronic and thermal Enthalpies -1203.455409 Eh
Sum of electronic and thermal Free Energies -1203.534746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2502 -3.8822 -3.8300 6.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5719 -131.0432 -160.2742 -1.0113 -4.4128 -20.7342

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