GENERAL INFO

Title: 000225257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21N3O3
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: -1315.34591070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5432 2.6606 0.0031 3.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7577 -164.9175 -153.8155 1.6465 -0.0224 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1315.34589695 Eh
Zero-point correction 0.395701 Eh
Thermal correction to Energy 0.420034 Eh
Thermal correction to Enthalpy 0.420978 Eh
Thermal correction to Gibbs Free Energy 0.334766 Eh
Sum of electronic and zero-point Energies -1314.950196 Eh
Sum of electronic and thermal Energies -1314.925863 Eh
Sum of electronic and thermal Enthalpies -1314.924919 Eh
Sum of electronic and thermal Free Energies -1315.011131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4807 2.7193 -0.0005 3.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7708 -165.0829 -153.8153 1.3334 -0.0199 0.0122

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