GENERAL INFO

Title: 000185834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 39 N 1 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: -876.167792269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5602 -0.4406 -0.1324 1.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8201 -130.6783 -135.4944 4.8866 -0.6978 -1.2491

JOB |

Energies

Energy Value Units
SCF Done: -876.167773056 Eh
Zero-point correction 0.547251 Eh
Thermal correction to Energy 0.574323 Eh
Thermal correction to Enthalpy 0.575267 Eh
Thermal correction to Gibbs Free Energy 0.485386 Eh
Sum of electronic and zero-point Energies -875.620522 Eh
Sum of electronic and thermal Energies -875.593450 Eh
Sum of electronic and thermal Enthalpies -875.592506 Eh
Sum of electronic and thermal Free Energies -875.682387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5600 -0.4447 0.1201 1.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0806 -130.7575 -135.4156 -4.8995 -0.8017 1.4001

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