GENERAL INFO

Title: 000129576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67113
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: -957.985157435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0734 -1.2538 -0.1859 1.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5854 -139.9521 -127.2674 -24.1065 -1.3121 -0.9861

JOB |

Energies

Energy Value Units
SCF Done: -957.985242302 Eh
Zero-point correction 0.375527 Eh
Thermal correction to Energy 0.398719 Eh
Thermal correction to Enthalpy 0.399663 Eh
Thermal correction to Gibbs Free Energy 0.319839 Eh
Sum of electronic and zero-point Energies -957.609716 Eh
Sum of electronic and thermal Energies -957.586524 Eh
Sum of electronic and thermal Enthalpies -957.585580 Eh
Sum of electronic and thermal Free Energies -957.665403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0684 1.2708 -0.0482 1.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7490 -140.1423 -127.2178 -24.2080 -0.7306 -0.8577

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