GENERAL INFO

Title: 000260314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O2
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: -1189.69837797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1683 0.6239 -0.7499 0.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8743 -174.2280 -153.0999 -6.2787 -0.7545 3.9990

JOB |

Energies

Energy Value Units
SCF Done: -1189.69837118 Eh
Zero-point correction 0.467274 Eh
Thermal correction to Energy 0.493076 Eh
Thermal correction to Enthalpy 0.494020 Eh
Thermal correction to Gibbs Free Energy 0.407049 Eh
Sum of electronic and zero-point Energies -1189.231098 Eh
Sum of electronic and thermal Energies -1189.205295 Eh
Sum of electronic and thermal Enthalpies -1189.204351 Eh
Sum of electronic and thermal Free Energies -1189.291322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1699 -0.8965 -0.3841 0.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2866 -173.3242 -154.4856 -4.8258 3.9093 6.3880

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