GENERAL INFO

Title: 000273808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O
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: -1112.21599123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5281 1.0035 1.3656 2.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7920 -159.4839 -146.4663 5.0853 -1.8708 12.6847

JOB |

Energies

Energy Value Units
SCF Done: -1112.21590704 Eh
Zero-point correction 0.420451 Eh
Thermal correction to Energy 0.443268 Eh
Thermal correction to Enthalpy 0.444212 Eh
Thermal correction to Gibbs Free Energy 0.367567 Eh
Sum of electronic and zero-point Energies -1111.795456 Eh
Sum of electronic and thermal Energies -1111.772639 Eh
Sum of electronic and thermal Enthalpies -1111.771695 Eh
Sum of electronic and thermal Free Energies -1111.848340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7144 0.3809 1.4565 2.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8643 -152.9434 -146.5559 7.9099 -6.7872 10.8942

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