GENERAL INFO

Title: 000007718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -719.328312008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.4064 0.1820 -0.0827 24.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
55.0692 -107.4315 -98.7039 8.1691 4.3676 -3.9395

JOB |

Energies

Energy Value Units
SCF Done: -719.328204568 Eh
Zero-point correction 0.434503 Eh
Thermal correction to Energy 0.454257 Eh
Thermal correction to Enthalpy 0.455202 Eh
Thermal correction to Gibbs Free Energy 0.382888 Eh
Sum of electronic and zero-point Energies -718.893702 Eh
Sum of electronic and thermal Energies -718.873947 Eh
Sum of electronic and thermal Enthalpies -718.873003 Eh
Sum of electronic and thermal Free Energies -718.945317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.9719 -0.0544 -0.0356 25.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
71.3945 -108.5665 -97.4783 10.3281 -1.0654 1.7989

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