GENERAL INFO

Title: 000036900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 O 2
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: -1134.50158876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9237 0.6035 -0.3881 1.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3239 -152.4560 -161.0104 -0.8682 -3.1523 -1.2798

JOB |

Energies

Energy Value Units
SCF Done: -1134.50162912 Eh
Zero-point correction 0.455176 Eh
Thermal correction to Energy 0.477477 Eh
Thermal correction to Enthalpy 0.478421 Eh
Thermal correction to Gibbs Free Energy 0.404203 Eh
Sum of electronic and zero-point Energies -1134.046453 Eh
Sum of electronic and thermal Energies -1134.024152 Eh
Sum of electronic and thermal Enthalpies -1134.023208 Eh
Sum of electronic and thermal Free Energies -1134.097426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9499 -0.5730 -0.3686 1.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3941 -152.3237 -161.1048 -0.9253 3.1020 1.0135

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