GENERAL INFO

Title: 000003345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 1
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: -1038.46426022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 3.4123 0.2076 3.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0995 -156.4571 -140.8808 -19.0799 -2.7777 -4.9280

JOB |

Energies

Energy Value Units
SCF Done: -1038.46425814 Eh
Zero-point correction 0.450935 Eh
Thermal correction to Energy 0.475020 Eh
Thermal correction to Enthalpy 0.475964 Eh
Thermal correction to Gibbs Free Energy 0.392591 Eh
Sum of electronic and zero-point Energies -1038.013323 Eh
Sum of electronic and thermal Energies -1037.989238 Eh
Sum of electronic and thermal Enthalpies -1037.988294 Eh
Sum of electronic and thermal Free Energies -1038.071667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3512 3.4148 -0.1129 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9140 -156.6556 -140.6535 18.8167 -2.2527 4.6027

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