GENERAL INFO

Title: 000044926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2 O 2
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: -1149.24087545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7395 -2.6717 -3.0902 5.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2531 -159.8512 -144.5194 -7.7860 -1.3193 -2.5737

JOB |

Energies

Energy Value Units
SCF Done: -1149.24084277 Eh
Zero-point correction 0.413341 Eh
Thermal correction to Energy 0.438543 Eh
Thermal correction to Enthalpy 0.439487 Eh
Thermal correction to Gibbs Free Energy 0.354227 Eh
Sum of electronic and zero-point Energies -1148.827502 Eh
Sum of electronic and thermal Energies -1148.802300 Eh
Sum of electronic and thermal Enthalpies -1148.801356 Eh
Sum of electronic and thermal Free Energies -1148.886616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3217 3.4302 -2.8058 5.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3456 -161.0851 -144.3431 -7.2703 0.8154 0.3560

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