GENERAL INFO

Title: 000179043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -564.676386465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6822 -0.4242 -1.1606 2.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8621 -74.5188 -79.9212 -0.2926 -2.0892 1.4153

JOB |

Energies

Energy Value Units
SCF Done: -564.676385663 Eh
Zero-point correction 0.368401 Eh
Thermal correction to Energy 0.384523 Eh
Thermal correction to Enthalpy 0.385467 Eh
Thermal correction to Gibbs Free Energy 0.327292 Eh
Sum of electronic and zero-point Energies -564.307985 Eh
Sum of electronic and thermal Energies -564.291863 Eh
Sum of electronic and thermal Enthalpies -564.290919 Eh
Sum of electronic and thermal Free Energies -564.349094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8236 0.4482 1.0554 3.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6951 -74.5166 -79.9725 0.2866 2.0403 1.4107

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