GENERAL INFO

Title: 000158016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 39 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: -801.034983358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7426 0.1957 0.9164 1.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3124 -129.4219 -129.7978 -0.1917 0.1528 -1.5736

JOB |

Energies

Energy Value Units
SCF Done: -801.034967634 Eh
Zero-point correction 0.543800 Eh
Thermal correction to Energy 0.569960 Eh
Thermal correction to Enthalpy 0.570905 Eh
Thermal correction to Gibbs Free Energy 0.481926 Eh
Sum of electronic and zero-point Energies -800.491167 Eh
Sum of electronic and thermal Energies -800.465007 Eh
Sum of electronic and thermal Enthalpies -800.464063 Eh
Sum of electronic and thermal Free Energies -800.553041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7443 -0.1656 -0.9208 1.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2863 -129.3449 -129.9189 0.2184 -0.1459 -1.6045

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