GENERAL INFO

Title: 000036008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -718.950151006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9402 -0.2479 -0.0342 0.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3424 -112.4545 -112.0007 0.6668 -0.0570 0.5562

JOB |

Energies

Energy Value Units
SCF Done: -718.950086838 Eh
Zero-point correction 0.428469 Eh
Thermal correction to Energy 0.445070 Eh
Thermal correction to Enthalpy 0.446014 Eh
Thermal correction to Gibbs Free Energy 0.384284 Eh
Sum of electronic and zero-point Energies -718.521618 Eh
Sum of electronic and thermal Energies -718.505017 Eh
Sum of electronic and thermal Enthalpies -718.504072 Eh
Sum of electronic and thermal Free Energies -718.565803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9455 0.2216 0.0533 0.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4993 -112.6030 -111.8269 -0.7178 -0.0766 0.4679

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