GENERAL INFO

Title: 000104581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87106
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: -886.227604896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5922 2.6551 0.8960 4.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2157 -126.1053 -129.5185 -2.2672 -4.2169 -6.8307

JOB |

Energies

Energy Value Units
SCF Done: -886.227668125 Eh
Zero-point correction 0.426410 Eh
Thermal correction to Energy 0.448277 Eh
Thermal correction to Enthalpy 0.449221 Eh
Thermal correction to Gibbs Free Energy 0.375144 Eh
Sum of electronic and zero-point Energies -885.801258 Eh
Sum of electronic and thermal Energies -885.779391 Eh
Sum of electronic and thermal Enthalpies -885.778447 Eh
Sum of electronic and thermal Free Energies -885.852524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5716 -2.5518 1.2202 4.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4796 -124.2127 -131.5718 -1.1607 4.0889 6.0254

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