GENERAL INFO

Title: 000118063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 1
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: -886.234318206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3833 -1.0181 2.1973 2.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9888 -123.2639 -126.4083 0.3578 5.5976 3.0117

JOB |

Energies

Energy Value Units
SCF Done: -886.234330281 Eh
Zero-point correction 0.424733 Eh
Thermal correction to Energy 0.447742 Eh
Thermal correction to Enthalpy 0.448686 Eh
Thermal correction to Gibbs Free Energy 0.371690 Eh
Sum of electronic and zero-point Energies -885.809598 Eh
Sum of electronic and thermal Energies -885.786589 Eh
Sum of electronic and thermal Enthalpies -885.785644 Eh
Sum of electronic and thermal Free Energies -885.862640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8064 0.0699 2.1246 2.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3893 -121.7684 -129.6466 2.8582 2.4861 -0.2833

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