GENERAL INFO

Title: 000113871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
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: -906.093224608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0582 1.4794 -0.9653 3.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9512 -133.2507 -129.4906 -5.8650 7.5341 0.4118

JOB |

Energies

Energy Value Units
SCF Done: -906.093237861 Eh
Zero-point correction 0.414112 Eh
Thermal correction to Energy 0.436119 Eh
Thermal correction to Enthalpy 0.437064 Eh
Thermal correction to Gibbs Free Energy 0.360392 Eh
Sum of electronic and zero-point Energies -905.679126 Eh
Sum of electronic and thermal Energies -905.657118 Eh
Sum of electronic and thermal Enthalpies -905.656174 Eh
Sum of electronic and thermal Free Energies -905.732846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0314 1.7967 0.2323 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4188 -132.1022 -130.9199 -8.6541 0.5338 -1.8510

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