GENERAL INFO

Title: 000117657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -945.328834919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1830 0.9495 -1.6698 1.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3654 -124.9212 -130.7076 -2.3758 -6.4120 5.0702

JOB |

Energies

Energy Value Units
SCF Done: -945.328840098 Eh
Zero-point correction 0.446045 Eh
Thermal correction to Energy 0.467458 Eh
Thermal correction to Enthalpy 0.468402 Eh
Thermal correction to Gibbs Free Energy 0.396124 Eh
Sum of electronic and zero-point Energies -944.882795 Eh
Sum of electronic and thermal Energies -944.861382 Eh
Sum of electronic and thermal Enthalpies -944.860438 Eh
Sum of electronic and thermal Free Energies -944.932716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1631 0.9703 -1.6596 1.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2549 -125.1277 -130.6805 -2.3357 -6.6043 5.0228

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