GENERAL INFO

Title: 000046198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -957.981229377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4698 -0.1688 1.6349 5.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4406 -128.0015 -118.5629 10.9710 10.4863 -6.3882

JOB |

Energies

Energy Value Units
SCF Done: -957.981250189 Eh
Zero-point correction 0.377547 Eh
Thermal correction to Energy 0.398450 Eh
Thermal correction to Enthalpy 0.399395 Eh
Thermal correction to Gibbs Free Energy 0.326479 Eh
Sum of electronic and zero-point Energies -957.603703 Eh
Sum of electronic and thermal Energies -957.582800 Eh
Sum of electronic and thermal Enthalpies -957.581856 Eh
Sum of electronic and thermal Free Energies -957.654771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4430 -0.0363 -1.7322 5.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9249 -131.6991 -115.5973 -14.3458 -6.3963 -3.1463

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