GENERAL INFO

Title: 000268735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2O3
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: -1299.39561227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2052 0.6784 -1.9217 2.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4646 -171.2288 -169.8009 -1.7177 -2.1773 -2.1992

JOB |

Energies

Energy Value Units
SCF Done: -1299.39559869 Eh
Zero-point correction 0.411310 Eh
Thermal correction to Energy 0.436724 Eh
Thermal correction to Enthalpy 0.437668 Eh
Thermal correction to Gibbs Free Energy 0.350661 Eh
Sum of electronic and zero-point Energies -1298.984288 Eh
Sum of electronic and thermal Energies -1298.958875 Eh
Sum of electronic and thermal Enthalpies -1298.957931 Eh
Sum of electronic and thermal Free Energies -1299.044938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2408 0.7130 1.9052 2.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4803 -171.0660 -169.8747 1.6716 -2.2861 2.2128

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