GENERAL INFO

Title: 000031807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 N 1 O 3
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: -1175.10155478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6386 0.4540 0.5705 0.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6516 -155.5064 -159.8145 4.3348 10.6138 -1.1762

JOB |

Energies

Energy Value Units
SCF Done: -1175.10143684 Eh
Zero-point correction 0.517392 Eh
Thermal correction to Energy 0.543614 Eh
Thermal correction to Enthalpy 0.544558 Eh
Thermal correction to Gibbs Free Energy 0.455634 Eh
Sum of electronic and zero-point Energies -1174.584044 Eh
Sum of electronic and thermal Energies -1174.557823 Eh
Sum of electronic and thermal Enthalpies -1174.556878 Eh
Sum of electronic and thermal Free Energies -1174.645802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6293 -0.4675 0.5703 0.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6967 -155.1104 -160.4265 3.8771 -10.5839 0.6348

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