GENERAL INFO

Title: 000124433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -920.922625795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6569 -2.6991 -1.8869 4.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7368 -115.1661 -126.0615 16.7163 -2.1495 1.0348

JOB |

Energies

Energy Value Units
SCF Done: -920.922703034 Eh
Zero-point correction 0.383489 Eh
Thermal correction to Energy 0.403338 Eh
Thermal correction to Enthalpy 0.404283 Eh
Thermal correction to Gibbs Free Energy 0.334067 Eh
Sum of electronic and zero-point Energies -920.539214 Eh
Sum of electronic and thermal Energies -920.519365 Eh
Sum of electronic and thermal Enthalpies -920.518420 Eh
Sum of electronic and thermal Free Energies -920.588636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8583 -2.3745 -2.0247 4.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2177 -112.5378 -125.9796 16.9367 -0.4517 2.1564

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