GENERAL INFO

Title: 000226107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23N3O
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: -1242.41023940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3914 -1.1421 -0.2489 11.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1752 -162.4708 -174.2630 16.7469 -0.0586 -0.6580

JOB |

Energies

Energy Value Units
SCF Done: -1242.41022441 Eh
Zero-point correction 0.424012 Eh
Thermal correction to Energy 0.449259 Eh
Thermal correction to Enthalpy 0.450203 Eh
Thermal correction to Gibbs Free Energy 0.368038 Eh
Sum of electronic and zero-point Energies -1241.986213 Eh
Sum of electronic and thermal Energies -1241.960966 Eh
Sum of electronic and thermal Enthalpies -1241.960021 Eh
Sum of electronic and thermal Free Energies -1242.042187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4177 -0.8200 -0.3147 11.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3538 -161.5558 -174.2492 17.1159 -0.2814 -0.7801

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