GENERAL INFO

Title: 000018876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1134.62409858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0246 -0.0408 0.5430 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7188 -152.5143 -148.5198 1.9139 2.4772 2.9449

JOB |

Energies

Energy Value Units
SCF Done: -1134.62399148 Eh
Zero-point correction 0.460797 Eh
Thermal correction to Energy 0.487092 Eh
Thermal correction to Enthalpy 0.488036 Eh
Thermal correction to Gibbs Free Energy 0.402763 Eh
Sum of electronic and zero-point Energies -1134.163195 Eh
Sum of electronic and thermal Energies -1134.136900 Eh
Sum of electronic and thermal Enthalpies -1134.135955 Eh
Sum of electronic and thermal Free Energies -1134.221228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0550 0.2993 0.2958 2.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2036 -148.7602 -149.7358 -4.6854 0.5797 -4.0096

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