GENERAL INFO

Title: 000208369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -872.009823756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2238 1.2961 -0.8929 11.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0977 -110.3626 -118.1486 9.0177 -5.9408 0.1578

JOB |

Energies

Energy Value Units
SCF Done: -872.009650715 Eh
Zero-point correction 0.488105 Eh
Thermal correction to Energy 0.511034 Eh
Thermal correction to Enthalpy 0.511979 Eh
Thermal correction to Gibbs Free Energy 0.437160 Eh
Sum of electronic and zero-point Energies -871.521545 Eh
Sum of electronic and thermal Energies -871.498616 Eh
Sum of electronic and thermal Enthalpies -871.497672 Eh
Sum of electronic and thermal Free Energies -871.572491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2368 -0.1408 0.4488 11.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9519 -113.2721 -116.8002 -0.8288 -4.9390 3.1154

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