GENERAL INFO

Title: 000057068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36146
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: -920.905579734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1347 -2.0302 0.0188 2.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7529 -130.9776 -123.8968 -0.2905 -7.2581 2.2611

JOB |

Energies

Energy Value Units
SCF Done: -920.905571961 Eh
Zero-point correction 0.381855 Eh
Thermal correction to Energy 0.402117 Eh
Thermal correction to Enthalpy 0.403062 Eh
Thermal correction to Gibbs Free Energy 0.331701 Eh
Sum of electronic and zero-point Energies -920.523717 Eh
Sum of electronic and thermal Energies -920.503455 Eh
Sum of electronic and thermal Enthalpies -920.502510 Eh
Sum of electronic and thermal Free Energies -920.573871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1056 2.0212 -0.2082 2.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7452 -130.5321 -124.3326 0.3238 7.3258 2.7913

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