GENERAL INFO

Title: 000255095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O
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: -1074.10474822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3222 0.2590 1.7617 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6060 -168.0419 -147.9343 -35.6013 3.6654 7.4082

JOB |

Energies

Energy Value Units
SCF Done: -1074.10469037 Eh
Zero-point correction 0.410500 Eh
Thermal correction to Energy 0.433402 Eh
Thermal correction to Enthalpy 0.434346 Eh
Thermal correction to Gibbs Free Energy 0.354134 Eh
Sum of electronic and zero-point Energies -1073.694191 Eh
Sum of electronic and thermal Energies -1073.671289 Eh
Sum of electronic and thermal Enthalpies -1073.670345 Eh
Sum of electronic and thermal Free Energies -1073.750556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2551 0.5620 1.8155 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8116 -169.5152 -149.2026 -35.3285 6.1404 8.4609

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