GENERAL INFO

Title: 000030226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21052
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: -886.223962357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9715 -2.3760 -0.9019 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5362 -129.0773 -123.2433 -3.3469 -0.7132 -2.3027

JOB |

Energies

Energy Value Units
SCF Done: -886.223915589 Eh
Zero-point correction 0.421698 Eh
Thermal correction to Energy 0.446382 Eh
Thermal correction to Enthalpy 0.447326 Eh
Thermal correction to Gibbs Free Energy 0.364816 Eh
Sum of electronic and zero-point Energies -885.802217 Eh
Sum of electronic and thermal Energies -885.777534 Eh
Sum of electronic and thermal Enthalpies -885.776590 Eh
Sum of electronic and thermal Free Energies -885.859100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0323 -2.2703 -1.0286 3.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1538 -128.4903 -123.7889 -3.1163 -1.3010 -2.8182

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