GENERAL INFO

Title: 000095378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1035.25518417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8828 -0.6663 0.4707 2.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2715 -129.0916 -141.1860 -0.4767 -7.0367 4.6145

JOB |

Energies

Energy Value Units
SCF Done: -1035.25517233 Eh
Zero-point correction 0.414048 Eh
Thermal correction to Energy 0.436006 Eh
Thermal correction to Enthalpy 0.436950 Eh
Thermal correction to Gibbs Free Energy 0.361544 Eh
Sum of electronic and zero-point Energies -1034.841125 Eh
Sum of electronic and thermal Energies -1034.819167 Eh
Sum of electronic and thermal Enthalpies -1034.818222 Eh
Sum of electronic and thermal Free Energies -1034.893629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8764 -0.8065 -0.1912 2.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2810 -133.8455 -136.5165 -2.4836 -6.4513 -7.4901

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