GENERAL INFO

Title: 000215193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H33NO2
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: -1138.00880829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1115 -1.9228 2.2952 3.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8726 -157.9201 -164.8811 -12.4165 -5.5089 0.9723

JOB |

Energies

Energy Value Units
SCF Done: -1138.00887248 Eh
Zero-point correction 0.516706 Eh
Thermal correction to Energy 0.543688 Eh
Thermal correction to Enthalpy 0.544632 Eh
Thermal correction to Gibbs Free Energy 0.455901 Eh
Sum of electronic and zero-point Energies -1137.492167 Eh
Sum of electronic and thermal Energies -1137.465184 Eh
Sum of electronic and thermal Enthalpies -1137.464240 Eh
Sum of electronic and thermal Free Energies -1137.552972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1078 1.5246 2.5787 3.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7469 -157.7327 -164.8642 -13.0165 3.8862 0.0855

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