GENERAL INFO

Title: 000199227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 35 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: -873.754681179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9117 2.0615 1.7389 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1282 -136.1342 -131.2844 1.9997 2.7482 -2.7588

JOB |

Energies

Energy Value Units
SCF Done: -873.754518898 Eh
Zero-point correction 0.503845 Eh
Thermal correction to Energy 0.527555 Eh
Thermal correction to Enthalpy 0.528499 Eh
Thermal correction to Gibbs Free Energy 0.449042 Eh
Sum of electronic and zero-point Energies -873.250674 Eh
Sum of electronic and thermal Energies -873.226964 Eh
Sum of electronic and thermal Enthalpies -873.226020 Eh
Sum of electronic and thermal Free Energies -873.305477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8231 2.0604 1.7833 2.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2809 -135.5166 -131.7824 2.5094 2.8130 -2.8122

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