GENERAL INFO

Title: 000109649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -683.258069128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2046 0.1672 -1.1797 1.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8101 -107.3813 -109.9458 -1.5063 -3.7502 -3.9166

JOB |

Energies

Energy Value Units
SCF Done: -683.257995375 Eh
Zero-point correction 0.457634 Eh
Thermal correction to Energy 0.479143 Eh
Thermal correction to Enthalpy 0.480087 Eh
Thermal correction to Gibbs Free Energy 0.404741 Eh
Sum of electronic and zero-point Energies -682.800362 Eh
Sum of electronic and thermal Energies -682.778852 Eh
Sum of electronic and thermal Enthalpies -682.777908 Eh
Sum of electronic and thermal Free Energies -682.853255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2419 0.1323 1.1771 1.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2896 -106.8446 -110.0887 0.2386 -4.4517 2.8354

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