GENERAL INFO

Title: 000040280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25745
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: -997.288904365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4341 0.8673 -1.1104 2.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2103 -129.0484 -135.5343 4.7493 -1.9286 0.6335

JOB |

Energies

Energy Value Units
SCF Done: -997.288800924 Eh
Zero-point correction 0.408624 Eh
Thermal correction to Energy 0.430466 Eh
Thermal correction to Enthalpy 0.431410 Eh
Thermal correction to Gibbs Free Energy 0.355139 Eh
Sum of electronic and zero-point Energies -996.880177 Eh
Sum of electronic and thermal Energies -996.858335 Eh
Sum of electronic and thermal Enthalpies -996.857391 Eh
Sum of electronic and thermal Free Energies -996.933662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4133 -1.0018 1.0205 2.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0226 -129.2637 -135.1168 -4.8413 0.3621 1.4191

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