GENERAL INFO

Title: 000004910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1098.75068847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7942 1.1144 -1.9723 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4999 -149.2965 -157.8988 0.4894 -1.9122 2.2938

JOB |

Energies

Energy Value Units
SCF Done: -1098.75052564 Eh
Zero-point correction 0.485175 Eh
Thermal correction to Energy 0.512023 Eh
Thermal correction to Enthalpy 0.512967 Eh
Thermal correction to Gibbs Free Energy 0.425305 Eh
Sum of electronic and zero-point Energies -1098.265351 Eh
Sum of electronic and thermal Energies -1098.238503 Eh
Sum of electronic and thermal Enthalpies -1098.237559 Eh
Sum of electronic and thermal Free Energies -1098.325220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8329 0.4019 2.1988 2.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0223 -148.9077 -158.1566 -0.0601 -1.2100 1.4005

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