GENERAL INFO

Title: 000249951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33NO
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: -834.580490948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3666 -3.0937 1.7870 3.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0864 -128.6034 -129.4589 8.2979 -5.1408 4.5301

JOB |

Energies

Energy Value Units
SCF Done: -834.580359939 Eh
Zero-point correction 0.481162 Eh
Thermal correction to Energy 0.502004 Eh
Thermal correction to Enthalpy 0.502948 Eh
Thermal correction to Gibbs Free Energy 0.429578 Eh
Sum of electronic and zero-point Energies -834.099198 Eh
Sum of electronic and thermal Energies -834.078356 Eh
Sum of electronic and thermal Enthalpies -834.077412 Eh
Sum of electronic and thermal Free Energies -834.150782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3397 0.4971 -3.5484 3.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2153 -125.9451 -132.0370 2.0858 -9.8366 2.9580

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