GENERAL INFO

Title: 000003326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 3 O 1
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: -1171.02117135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1533 1.5358 -3.9081 5.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7817 -153.5035 -167.7885 5.9002 8.0642 -6.4915

JOB |

Energies

Energy Value Units
SCF Done: -1171.02118724 Eh
Zero-point correction 0.497877 Eh
Thermal correction to Energy 0.526095 Eh
Thermal correction to Enthalpy 0.527039 Eh
Thermal correction to Gibbs Free Energy 0.437572 Eh
Sum of electronic and zero-point Energies -1170.523310 Eh
Sum of electronic and thermal Energies -1170.495093 Eh
Sum of electronic and thermal Enthalpies -1170.494149 Eh
Sum of electronic and thermal Free Energies -1170.583615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2241 -1.2899 -3.9390 5.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7244 -154.8459 -167.9896 6.6867 -7.6317 6.6091

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