GENERAL INFO

Title: 000041593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 O 3
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: -997.286270116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5967 1.1706 -0.4586 1.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5497 -127.5020 -134.6608 11.9479 -2.6046 1.0447

JOB |

Energies

Energy Value Units
SCF Done: -997.286177875 Eh
Zero-point correction 0.408248 Eh
Thermal correction to Energy 0.430288 Eh
Thermal correction to Enthalpy 0.431232 Eh
Thermal correction to Gibbs Free Energy 0.354194 Eh
Sum of electronic and zero-point Energies -996.877930 Eh
Sum of electronic and thermal Energies -996.855890 Eh
Sum of electronic and thermal Enthalpies -996.854945 Eh
Sum of electronic and thermal Free Energies -996.931984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6227 1.0867 0.6059 1.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2133 -127.5574 -134.8433 -11.0891 -3.6184 -0.1501

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