GENERAL INFO

Title: 000267132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O2
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: -1149.31583875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9132 3.3915 -2.0781 4.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6848 -146.5756 -151.2052 15.8186 8.5671 -3.9893

JOB |

Energies

Energy Value Units
SCF Done: -1149.31583305 Eh
Zero-point correction 0.414175 Eh
Thermal correction to Energy 0.439709 Eh
Thermal correction to Enthalpy 0.440653 Eh
Thermal correction to Gibbs Free Energy 0.357766 Eh
Sum of electronic and zero-point Energies -1148.901658 Eh
Sum of electronic and thermal Energies -1148.876124 Eh
Sum of electronic and thermal Enthalpies -1148.875180 Eh
Sum of electronic and thermal Free Energies -1148.958067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8739 3.3215 -2.2220 4.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6193 -147.2610 -151.1926 15.5097 8.2261 -3.3463

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