GENERAL INFO

Title: 000218366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O
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: -1129.39661614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2684 0.8997 0.1991 3.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9082 -151.3890 -153.1454 -7.3011 0.0742 4.2524

JOB |

Energies

Energy Value Units
SCF Done: -1129.39657610 Eh
Zero-point correction 0.430717 Eh
Thermal correction to Energy 0.453801 Eh
Thermal correction to Enthalpy 0.454745 Eh
Thermal correction to Gibbs Free Energy 0.377551 Eh
Sum of electronic and zero-point Energies -1128.965859 Eh
Sum of electronic and thermal Energies -1128.942775 Eh
Sum of electronic and thermal Enthalpies -1128.941831 Eh
Sum of electronic and thermal Free Energies -1129.019025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1902 -1.1625 -0.0136 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9342 -151.4185 -154.3855 9.3371 -1.2976 4.0498

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