GENERAL INFO

Title: 000052888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38 N 2
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: -855.123925983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1521 -2.9414 -1.1145 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3865 -134.9542 -136.9061 -11.3756 -6.1329 -2.2159

JOB |

Energies

Energy Value Units
SCF Done: -855.123914288 Eh
Zero-point correction 0.535422 Eh
Thermal correction to Energy 0.562644 Eh
Thermal correction to Enthalpy 0.563588 Eh
Thermal correction to Gibbs Free Energy 0.474216 Eh
Sum of electronic and zero-point Energies -854.588492 Eh
Sum of electronic and thermal Energies -854.561270 Eh
Sum of electronic and thermal Enthalpies -854.560326 Eh
Sum of electronic and thermal Free Energies -854.649698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1859 3.0257 0.8530 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6860 -135.1941 -136.5250 12.1850 5.2238 -2.3430

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