GENERAL INFO

Title: 000264210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23N3O7
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: -1617.18745363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9425 1.9476 3.0851 6.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7034 -191.9901 -207.4731 8.2112 15.7902 -6.0051

JOB |

Energies

Energy Value Units
SCF Done: -1617.18746069 Eh
Zero-point correction 0.434633 Eh
Thermal correction to Energy 0.465370 Eh
Thermal correction to Enthalpy 0.466315 Eh
Thermal correction to Gibbs Free Energy 0.364519 Eh
Sum of electronic and zero-point Energies -1616.752828 Eh
Sum of electronic and thermal Energies -1616.722090 Eh
Sum of electronic and thermal Enthalpies -1616.721146 Eh
Sum of electronic and thermal Free Energies -1616.822941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0543 1.2333 3.2341 6.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7387 -192.0526 -208.3779 5.9262 16.1461 -5.7925

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