GENERAL INFO

Title: 000040427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25670
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: -718.951862666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1911 0.1041 0.7161 0.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3606 -111.5483 -113.3857 -0.3487 -2.8293 -0.6933

JOB |

Energies

Energy Value Units
SCF Done: -718.951856489 Eh
Zero-point correction 0.429225 Eh
Thermal correction to Energy 0.445808 Eh
Thermal correction to Enthalpy 0.446753 Eh
Thermal correction to Gibbs Free Energy 0.383498 Eh
Sum of electronic and zero-point Energies -718.522632 Eh
Sum of electronic and thermal Energies -718.506048 Eh
Sum of electronic and thermal Enthalpies -718.505104 Eh
Sum of electronic and thermal Free Energies -718.568359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1985 -0.0393 -0.7200 0.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3300 -111.4392 -113.5607 0.0854 2.7617 -0.5187

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