GENERAL INFO

Title: 000108366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1133.45571048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8626 -0.7591 -0.3972 3.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4264 -143.5414 -154.8182 5.9981 4.3081 -5.1494

JOB |

Energies

Energy Value Units
SCF Done: -1133.45563620 Eh
Zero-point correction 0.439424 Eh
Thermal correction to Energy 0.462961 Eh
Thermal correction to Enthalpy 0.463905 Eh
Thermal correction to Gibbs Free Energy 0.384150 Eh
Sum of electronic and zero-point Energies -1133.016212 Eh
Sum of electronic and thermal Energies -1132.992675 Eh
Sum of electronic and thermal Enthalpies -1132.991731 Eh
Sum of electronic and thermal Free Energies -1133.071486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9337 0.1637 -0.3798 3.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5866 -143.3356 -157.1327 3.2806 3.9866 -2.8474

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