GENERAL INFO

Title: 000050061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -998.474496382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3399 -3.3425 -0.7676 4.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6718 -130.6581 -136.4712 12.7490 5.5861 0.0499

JOB |

Energies

Energy Value Units
SCF Done: -998.474542038 Eh
Zero-point correction 0.427266 Eh
Thermal correction to Energy 0.452722 Eh
Thermal correction to Enthalpy 0.453667 Eh
Thermal correction to Gibbs Free Energy 0.366428 Eh
Sum of electronic and zero-point Energies -998.047276 Eh
Sum of electronic and thermal Energies -998.021820 Eh
Sum of electronic and thermal Enthalpies -998.020875 Eh
Sum of electronic and thermal Free Energies -998.108114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6083 -3.0647 0.7119 4.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3900 -129.4757 -136.6352 -14.2920 4.3277 0.0937

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