GENERAL INFO

Title: 000260088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21N3O6
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: -1540.73176597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4073 -4.0019 1.3245 6.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1354 -195.3853 -188.4545 13.7715 6.6512 -0.2843

JOB |

Energies

Energy Value Units
SCF Done: -1540.73176286 Eh
Zero-point correction 0.405242 Eh
Thermal correction to Energy 0.435173 Eh
Thermal correction to Enthalpy 0.436117 Eh
Thermal correction to Gibbs Free Energy 0.339483 Eh
Sum of electronic and zero-point Energies -1540.326520 Eh
Sum of electronic and thermal Energies -1540.296590 Eh
Sum of electronic and thermal Enthalpies -1540.295645 Eh
Sum of electronic and thermal Free Energies -1540.392280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3436 4.0178 1.4778 6.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3584 -196.2597 -187.9172 13.7914 -7.6129 0.2740

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