GENERAL INFO

Title: 000129077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -684.455552971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1384 -0.0232 0.7235 0.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2193 -110.6076 -113.7243 0.2582 4.0812 -0.2895

JOB |

Energies

Energy Value Units
SCF Done: -684.455447493 Eh
Zero-point correction 0.479530 Eh
Thermal correction to Energy 0.502194 Eh
Thermal correction to Enthalpy 0.503139 Eh
Thermal correction to Gibbs Free Energy 0.425490 Eh
Sum of electronic and zero-point Energies -683.975918 Eh
Sum of electronic and thermal Energies -683.953253 Eh
Sum of electronic and thermal Enthalpies -683.952309 Eh
Sum of electronic and thermal Free Energies -684.029957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1315 -0.2065 0.6956 0.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2860 -110.6418 -113.6612 -0.7817 4.0458 0.4535

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