GENERAL INFO

Title: 000054088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34983
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: -958.017106331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3566 5.2548 2.2989 5.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7557 -121.3953 -123.5291 19.5072 -7.1379 1.2538

JOB |

Energies

Energy Value Units
SCF Done: -958.017044649 Eh
Zero-point correction 0.380759 Eh
Thermal correction to Energy 0.401031 Eh
Thermal correction to Enthalpy 0.401975 Eh
Thermal correction to Gibbs Free Energy 0.328626 Eh
Sum of electronic and zero-point Energies -957.636285 Eh
Sum of electronic and thermal Energies -957.616014 Eh
Sum of electronic and thermal Enthalpies -957.615070 Eh
Sum of electronic and thermal Free Energies -957.688418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6779 5.4018 1.6559 5.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7236 -123.5547 -123.6028 20.0971 -8.8039 0.4851

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