GENERAL INFO

Title: 000148007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 N 2 O 2
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: -1192.02021448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7338 -2.9681 0.9039 4.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9504 -158.5386 -169.8855 -4.8667 0.8683 12.4546

JOB |

Energies

Energy Value Units
SCF Done: -1192.02012245 Eh
Zero-point correction 0.503836 Eh
Thermal correction to Energy 0.532810 Eh
Thermal correction to Enthalpy 0.533754 Eh
Thermal correction to Gibbs Free Energy 0.443706 Eh
Sum of electronic and zero-point Energies -1191.516287 Eh
Sum of electronic and thermal Energies -1191.487313 Eh
Sum of electronic and thermal Enthalpies -1191.486368 Eh
Sum of electronic and thermal Free Energies -1191.576416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8071 2.8300 -1.1008 4.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0051 -155.8164 -173.3318 3.7423 1.3658 11.1434

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