GENERAL INFO

Title: 000035984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 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: -720.140694726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8758 -0.3738 -0.0965 0.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5159 -114.7156 -113.0984 0.4395 -0.0306 -0.1145

JOB |

Energies

Energy Value Units
SCF Done: -720.140402014 Eh
Zero-point correction 0.448150 Eh
Thermal correction to Energy 0.466480 Eh
Thermal correction to Enthalpy 0.467424 Eh
Thermal correction to Gibbs Free Energy 0.402805 Eh
Sum of electronic and zero-point Energies -719.692252 Eh
Sum of electronic and thermal Energies -719.673922 Eh
Sum of electronic and thermal Enthalpies -719.672978 Eh
Sum of electronic and thermal Free Energies -719.737597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8768 0.3660 -0.1189 0.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6847 -114.6717 -113.1388 0.4613 -0.0230 0.2667

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