GENERAL INFO

Title: 000092689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -871.134849601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6202 3.2842 1.2831 3.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6848 -135.3776 -133.9766 22.6656 9.4533 -4.1708

JOB |

Energies

Energy Value Units
SCF Done: -871.134846236 Eh
Zero-point correction 0.526133 Eh
Thermal correction to Energy 0.553299 Eh
Thermal correction to Enthalpy 0.554244 Eh
Thermal correction to Gibbs Free Energy 0.462737 Eh
Sum of electronic and zero-point Energies -870.608713 Eh
Sum of electronic and thermal Energies -870.581547 Eh
Sum of electronic and thermal Enthalpies -870.580603 Eh
Sum of electronic and thermal Free Energies -870.672109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6249 3.3145 1.1968 3.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1682 -135.9196 -133.7780 23.2657 9.0104 -4.2094

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