GENERAL INFO

Title: 000192483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -757.002923573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2821 0.8461 -0.4825 1.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9537 -118.1996 -114.1000 -4.6020 -0.8420 -2.7839

JOB |

Energies

Energy Value Units
SCF Done: -757.002907243 Eh
Zero-point correction 0.430667 Eh
Thermal correction to Energy 0.450641 Eh
Thermal correction to Enthalpy 0.451585 Eh
Thermal correction to Gibbs Free Energy 0.378937 Eh
Sum of electronic and zero-point Energies -756.572240 Eh
Sum of electronic and thermal Energies -756.552267 Eh
Sum of electronic and thermal Enthalpies -756.551323 Eh
Sum of electronic and thermal Free Energies -756.623970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2787 -0.8784 0.4233 1.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1236 -117.8049 -114.5027 4.2910 1.2793 -3.0296

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