GENERAL INFO

Title: 000025236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 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: -1137.98544444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5022 3.7990 1.5179 5.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8806 -157.1868 -163.1754 -14.8866 -6.8274 -2.4900

JOB |

Energies

Energy Value Units
SCF Done: -1137.98529910 Eh
Zero-point correction 0.513238 Eh
Thermal correction to Energy 0.541215 Eh
Thermal correction to Enthalpy 0.542159 Eh
Thermal correction to Gibbs Free Energy 0.451825 Eh
Sum of electronic and zero-point Energies -1137.472061 Eh
Sum of electronic and thermal Energies -1137.444084 Eh
Sum of electronic and thermal Enthalpies -1137.443140 Eh
Sum of electronic and thermal Free Energies -1137.533474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5848 3.9419 -0.7788 5.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6626 -158.2908 -162.0557 16.6556 -4.2324 3.3142

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