GENERAL INFO

Title: 000043325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1036.52584896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5474 0.8926 -0.8332 1.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1632 -132.4690 -141.8372 -10.9790 3.7974 -0.4888

JOB |

Energies

Energy Value Units
SCF Done: -1036.52584345 Eh
Zero-point correction 0.436462 Eh
Thermal correction to Energy 0.460736 Eh
Thermal correction to Enthalpy 0.461681 Eh
Thermal correction to Gibbs Free Energy 0.376964 Eh
Sum of electronic and zero-point Energies -1036.089381 Eh
Sum of electronic and thermal Energies -1036.065107 Eh
Sum of electronic and thermal Enthalpies -1036.064163 Eh
Sum of electronic and thermal Free Energies -1036.148880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5568 -0.9242 -0.7914 1.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9335 -132.6962 -141.8981 -10.7057 -3.4167 0.0561

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