GENERAL INFO

Title: 000272872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21N3O4
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: -1428.65065961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1371 -2.0909 1.7009 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3960 -157.5765 -193.3907 -14.5224 6.0984 8.6130

JOB |

Energies

Energy Value Units
SCF Done: -1428.65064965 Eh
Zero-point correction 0.408943 Eh
Thermal correction to Energy 0.436493 Eh
Thermal correction to Enthalpy 0.437437 Eh
Thermal correction to Gibbs Free Energy 0.344125 Eh
Sum of electronic and zero-point Energies -1428.241707 Eh
Sum of electronic and thermal Energies -1428.214157 Eh
Sum of electronic and thermal Enthalpies -1428.213213 Eh
Sum of electronic and thermal Free Energies -1428.306524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2336 2.1083 1.5489 3.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5368 -157.2673 -192.4527 -14.8560 -6.9937 -9.2260

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