GENERAL INFO

Title: 000247278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21NO6
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: -1431.46301283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9679 -2.9257 0.1855 3.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0574 -154.7422 -174.2134 -4.6266 -9.8277 2.6054

JOB |

Energies

Energy Value Units
SCF Done: -1431.46298694 Eh
Zero-point correction 0.397533 Eh
Thermal correction to Energy 0.426183 Eh
Thermal correction to Enthalpy 0.427127 Eh
Thermal correction to Gibbs Free Energy 0.332264 Eh
Sum of electronic and zero-point Energies -1431.065454 Eh
Sum of electronic and thermal Energies -1431.036804 Eh
Sum of electronic and thermal Enthalpies -1431.035860 Eh
Sum of electronic and thermal Free Energies -1431.130723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0432 2.8640 0.2996 3.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3151 -154.9716 -174.9358 -4.3236 8.5635 -1.7645

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