GENERAL INFO

Title: 000133373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 O 4
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: -1353.73193655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6251 0.7241 3.7565 6.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0559 -171.9745 -179.2202 6.0008 10.7299 1.9353

JOB |

Energies

Energy Value Units
SCF Done: -1353.73192480 Eh
Zero-point correction 0.418895 Eh
Thermal correction to Energy 0.446078 Eh
Thermal correction to Enthalpy 0.447022 Eh
Thermal correction to Gibbs Free Energy 0.356507 Eh
Sum of electronic and zero-point Energies -1353.313030 Eh
Sum of electronic and thermal Energies -1353.285847 Eh
Sum of electronic and thermal Enthalpies -1353.284903 Eh
Sum of electronic and thermal Free Energies -1353.375417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5146 3.4868 1.9286 6.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5367 -174.7197 -177.2857 12.0795 3.8113 -3.1047

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