GENERAL INFO

Title: 000044757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1040.83491899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6241 2.9664 1.1276 3.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8137 -154.0736 -152.3137 -5.2782 9.0789 -9.3804

JOB |

Energies

Energy Value Units
SCF Done: -1040.83484351 Eh
Zero-point correction 0.492139 Eh
Thermal correction to Energy 0.519291 Eh
Thermal correction to Enthalpy 0.520235 Eh
Thermal correction to Gibbs Free Energy 0.430764 Eh
Sum of electronic and zero-point Energies -1040.342705 Eh
Sum of electronic and thermal Energies -1040.315553 Eh
Sum of electronic and thermal Enthalpies -1040.314609 Eh
Sum of electronic and thermal Free Energies -1040.404080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4965 3.1431 0.5763 3.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5512 -158.6744 -149.3426 -2.9564 9.8901 -8.3637

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