GENERAL INFO

Title: 000046035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -774.890618941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9776 4.4949 -0.9494 5.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
85.9257 -94.3386 -95.1280 -5.0067 -1.8406 -0.2245

JOB |

Energies

Energy Value Units
SCF Done: -774.890606507 Eh
Zero-point correction 0.465584 Eh
Thermal correction to Energy 0.487875 Eh
Thermal correction to Enthalpy 0.488819 Eh
Thermal correction to Gibbs Free Energy 0.412599 Eh
Sum of electronic and zero-point Energies -774.425023 Eh
Sum of electronic and thermal Energies -774.402732 Eh
Sum of electronic and thermal Enthalpies -774.401788 Eh
Sum of electronic and thermal Free Energies -774.478007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4379 3.6743 -0.0644 3.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
85.6785 -94.9309 -95.2807 6.1491 1.2149 0.3330

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