GENERAL INFO

Title: 000003094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2164
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: -684.472114731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.4628 -0.8779 0.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2194 -113.3230 -110.0853 -0.0006 -0.0006 -1.6722

JOB |

Energies

Energy Value Units
SCF Done: -684.472112192 Eh
Zero-point correction 0.481264 Eh
Thermal correction to Energy 0.504967 Eh
Thermal correction to Enthalpy 0.505911 Eh
Thermal correction to Gibbs Free Energy 0.424510 Eh
Sum of electronic and zero-point Energies -683.990848 Eh
Sum of electronic and thermal Energies -683.967146 Eh
Sum of electronic and thermal Enthalpies -683.966201 Eh
Sum of electronic and thermal Free Energies -684.047602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4555 -0.8817 0.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2194 -113.2992 -110.1247 -0.0002 0.0010 1.7057

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