GENERAL INFO

Title: 000276712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O2
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: -1187.31870447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6183 3.2996 4.5741 7.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4868 -152.5176 -162.1871 -5.4894 -4.9432 -2.6627

JOB |

Energies

Energy Value Units
SCF Done: -1187.31862770 Eh
Zero-point correction 0.418862 Eh
Thermal correction to Energy 0.444448 Eh
Thermal correction to Enthalpy 0.445392 Eh
Thermal correction to Gibbs Free Energy 0.361309 Eh
Sum of electronic and zero-point Energies -1186.899766 Eh
Sum of electronic and thermal Energies -1186.874180 Eh
Sum of electronic and thermal Enthalpies -1186.873236 Eh
Sum of electronic and thermal Free Energies -1186.957319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0079 -3.1902 4.1352 7.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7111 -152.8408 -162.3880 -4.3509 2.8713 3.4940

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