GENERAL INFO

Title: 000038310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1039.65542614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7782 -1.3288 1.3638 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0170 -152.8338 -143.8890 4.5671 -0.3944 1.3385

JOB |

Energies

Energy Value Units
SCF Done: -1039.65541766 Eh
Zero-point correction 0.470992 Eh
Thermal correction to Energy 0.496678 Eh
Thermal correction to Enthalpy 0.497622 Eh
Thermal correction to Gibbs Free Energy 0.414733 Eh
Sum of electronic and zero-point Energies -1039.184426 Eh
Sum of electronic and thermal Energies -1039.158740 Eh
Sum of electronic and thermal Enthalpies -1039.157795 Eh
Sum of electronic and thermal Free Energies -1039.240685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2090 0.7060 -0.7457 3.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5972 -143.4545 -150.6033 3.8917 -4.8612 1.9936

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