GENERAL INFO

Title: 000029492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 37 N 3
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: -833.108057633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6823 1.3196 -1.1374 4.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4055 -122.2902 -128.4408 15.2957 -10.8829 4.7532

JOB |

Energies

Energy Value Units
SCF Done: -833.108014325 Eh
Zero-point correction 0.518140 Eh
Thermal correction to Energy 0.544271 Eh
Thermal correction to Enthalpy 0.545215 Eh
Thermal correction to Gibbs Free Energy 0.457072 Eh
Sum of electronic and zero-point Energies -832.589874 Eh
Sum of electronic and thermal Energies -832.563744 Eh
Sum of electronic and thermal Enthalpies -832.562800 Eh
Sum of electronic and thermal Free Energies -832.650943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6815 1.1916 1.2726 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6616 -121.3831 -129.3472 -14.1642 -12.6022 -4.0041

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