GENERAL INFO

Title: 000041290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1135.01972024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6194 -5.3404 -2.2784 17.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7817 -114.3997 -143.8688 -16.8178 2.8828 -1.4202

JOB |

Energies

Energy Value Units
SCF Done: -1135.01970019 Eh
Zero-point correction 0.476406 Eh
Thermal correction to Energy 0.503321 Eh
Thermal correction to Enthalpy 0.504265 Eh
Thermal correction to Gibbs Free Energy 0.416403 Eh
Sum of electronic and zero-point Energies -1134.543294 Eh
Sum of electronic and thermal Energies -1134.516379 Eh
Sum of electronic and thermal Enthalpies -1134.515435 Eh
Sum of electronic and thermal Free Energies -1134.603297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4352 -6.5118 -3.2485 16.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8044 -111.1149 -144.2445 -18.2535 0.2005 2.2845

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