GENERAL INFO

Title: 000130875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75454
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: -1353.69368819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5540 -1.6156 1.2767 9.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0152 -170.6440 -173.7529 -5.4955 -12.8436 -0.9183

JOB |

Energies

Energy Value Units
SCF Done: -1353.69369256 Eh
Zero-point correction 0.418118 Eh
Thermal correction to Energy 0.445255 Eh
Thermal correction to Enthalpy 0.446199 Eh
Thermal correction to Gibbs Free Energy 0.361459 Eh
Sum of electronic and zero-point Energies -1353.275574 Eh
Sum of electronic and thermal Energies -1353.248438 Eh
Sum of electronic and thermal Enthalpies -1353.247494 Eh
Sum of electronic and thermal Free Energies -1353.332233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5237 -1.6955 1.3941 9.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3131 -170.5742 -174.0162 -5.4896 -12.8025 -0.8788

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