GENERAL INFO

Title: 000148955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79887
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: -1040.77813627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9502 5.4462 -1.3425 6.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1415 -151.0742 -158.0846 -48.2505 10.6563 0.5068

JOB |

Energies

Energy Value Units
SCF Done: -1040.77815850 Eh
Zero-point correction 0.485788 Eh
Thermal correction to Energy 0.514784 Eh
Thermal correction to Enthalpy 0.515729 Eh
Thermal correction to Gibbs Free Energy 0.423804 Eh
Sum of electronic and zero-point Energies -1040.292370 Eh
Sum of electronic and thermal Energies -1040.263374 Eh
Sum of electronic and thermal Enthalpies -1040.262430 Eh
Sum of electronic and thermal Free Energies -1040.354355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8887 -5.4567 -1.4299 6.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2349 -152.4447 -158.0705 -48.1490 -11.5052 -0.5001

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