GENERAL INFO

Title: 000158284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -606.350583891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 -8.5745 -0.0103 8.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9906 -62.3446 -91.1769 0.0204 -0.5240 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -606.350555434 Eh
Zero-point correction 0.439966 Eh
Thermal correction to Energy 0.460608 Eh
Thermal correction to Enthalpy 0.461552 Eh
Thermal correction to Gibbs Free Energy 0.389297 Eh
Sum of electronic and zero-point Energies -605.910590 Eh
Sum of electronic and thermal Energies -605.889947 Eh
Sum of electronic and thermal Enthalpies -605.889003 Eh
Sum of electronic and thermal Free Energies -605.961259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 8.6267 -0.0001 8.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9804 -62.1582 -91.1878 -0.0001 0.2963 -0.0014

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