GENERAL INFO

Title: 000149997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 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: -1352.40982556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2619 6.6946 0.7927 7.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1286 -185.8051 -173.9633 18.5659 5.7591 -7.6005

JOB |

Energies

Energy Value Units
SCF Done: -1352.40982626 Eh
Zero-point correction 0.391972 Eh
Thermal correction to Energy 0.419918 Eh
Thermal correction to Enthalpy 0.420862 Eh
Thermal correction to Gibbs Free Energy 0.328997 Eh
Sum of electronic and zero-point Energies -1352.017854 Eh
Sum of electronic and thermal Energies -1351.989908 Eh
Sum of electronic and thermal Enthalpies -1351.988964 Eh
Sum of electronic and thermal Free Energies -1352.080829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7117 6.3975 0.6956 7.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7902 -186.1673 -171.3869 -24.0477 2.0464 3.6290

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