GENERAL INFO

Title: 000180061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 4
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: -1249.04351438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9229 -1.3871 2.9534 3.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1318 -162.6061 -177.1876 -5.1896 -3.7792 6.5368

JOB |

Energies

Energy Value Units
SCF Done: -1249.04346391 Eh
Zero-point correction 0.493039 Eh
Thermal correction to Energy 0.521533 Eh
Thermal correction to Enthalpy 0.522478 Eh
Thermal correction to Gibbs Free Energy 0.430691 Eh
Sum of electronic and zero-point Energies -1248.550425 Eh
Sum of electronic and thermal Energies -1248.521930 Eh
Sum of electronic and thermal Enthalpies -1248.520986 Eh
Sum of electronic and thermal Free Energies -1248.612773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4820 2.2095 -2.6950 3.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1790 -162.0254 -178.4964 -5.3758 0.0958 4.9209

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