GENERAL INFO

Title: 000298800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23N3O4
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: -1429.68685528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4149 0.8526 1.8542 2.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2358 -203.6381 -185.1503 -21.5645 32.7427 -7.5405

JOB |

Energies

Energy Value Units
SCF Done: -1429.68687617 Eh
Zero-point correction 0.426386 Eh
Thermal correction to Energy 0.455139 Eh
Thermal correction to Enthalpy 0.456083 Eh
Thermal correction to Gibbs Free Energy 0.362616 Eh
Sum of electronic and zero-point Energies -1429.260490 Eh
Sum of electronic and thermal Energies -1429.231738 Eh
Sum of electronic and thermal Enthalpies -1429.230793 Eh
Sum of electronic and thermal Free Energies -1429.324261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4446 0.4937 -1.9738 2.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4839 -205.6389 -188.4723 22.2660 29.2463 6.5912

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