GENERAL INFO

Title: 000102669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81872
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: -920.957919310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9011 -1.1970 -2.6473 3.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8502 -136.6125 -123.4265 16.2986 4.3565 -5.4233

JOB |

Energies

Energy Value Units
SCF Done: -920.957936207 Eh
Zero-point correction 0.380860 Eh
Thermal correction to Energy 0.402153 Eh
Thermal correction to Enthalpy 0.403097 Eh
Thermal correction to Gibbs Free Energy 0.328627 Eh
Sum of electronic and zero-point Energies -920.577076 Eh
Sum of electronic and thermal Energies -920.555784 Eh
Sum of electronic and thermal Enthalpies -920.554839 Eh
Sum of electronic and thermal Free Energies -920.629309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9389 -1.4606 2.4977 3.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4651 -135.2339 -122.3150 -17.4348 3.0369 3.7784

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