GENERAL INFO

Title: 000249310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O2
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: -920.935531603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8148 3.0942 0.5359 4.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8080 -135.2524 -127.0965 -12.4625 3.2901 -2.4170

JOB |

Energies

Energy Value Units
SCF Done: -920.935339502 Eh
Zero-point correction 0.383200 Eh
Thermal correction to Energy 0.403041 Eh
Thermal correction to Enthalpy 0.403985 Eh
Thermal correction to Gibbs Free Energy 0.335404 Eh
Sum of electronic and zero-point Energies -920.552139 Eh
Sum of electronic and thermal Energies -920.532299 Eh
Sum of electronic and thermal Enthalpies -920.531355 Eh
Sum of electronic and thermal Free Energies -920.599935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6693 3.2743 0.4813 4.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6556 -136.0317 -127.8146 -11.7488 0.8513 -2.3972

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