GENERAL INFO

Title: 000188129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -716.769142705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7668 -1.0018 -2.5297 2.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6504 -102.8230 -110.2897 1.6846 8.0559 -1.5916

JOB |

Energies

Energy Value Units
SCF Done: -716.769037037 Eh
Zero-point correction 0.391723 Eh
Thermal correction to Energy 0.409990 Eh
Thermal correction to Enthalpy 0.410934 Eh
Thermal correction to Gibbs Free Energy 0.345998 Eh
Sum of electronic and zero-point Energies -716.377314 Eh
Sum of electronic and thermal Energies -716.359047 Eh
Sum of electronic and thermal Enthalpies -716.358103 Eh
Sum of electronic and thermal Free Energies -716.423039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6984 2.3827 -1.3500 2.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0909 -107.2768 -106.3754 6.2622 -5.2126 4.3096

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