GENERAL INFO

Title: 000206520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2
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: -773.014364724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9558 0.5043 0.3170 1.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4238 -118.2677 -113.7402 2.2054 3.9117 -3.6341

JOB |

Energies

Energy Value Units
SCF Done: -773.014226146 Eh
Zero-point correction 0.417576 Eh
Thermal correction to Energy 0.438026 Eh
Thermal correction to Enthalpy 0.438970 Eh
Thermal correction to Gibbs Free Energy 0.365262 Eh
Sum of electronic and zero-point Energies -772.596650 Eh
Sum of electronic and thermal Energies -772.576200 Eh
Sum of electronic and thermal Enthalpies -772.575256 Eh
Sum of electronic and thermal Free Energies -772.648964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9485 0.1637 -0.5845 1.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0510 -112.6692 -119.2708 0.9752 4.2690 2.7267

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