GENERAL INFO

Title: 000183098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -733.753882514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5614 2.2562 1.6112 4.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2225 -99.0888 -113.7509 -7.0033 -6.2316 -1.7341

JOB |

Energies

Energy Value Units
SCF Done: -733.753833235 Eh
Zero-point correction 0.383520 Eh
Thermal correction to Energy 0.404065 Eh
Thermal correction to Enthalpy 0.405009 Eh
Thermal correction to Gibbs Free Energy 0.333021 Eh
Sum of electronic and zero-point Energies -733.370314 Eh
Sum of electronic and thermal Energies -733.349769 Eh
Sum of electronic and thermal Enthalpies -733.348825 Eh
Sum of electronic and thermal Free Energies -733.420812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2109 3.5913 1.6090 4.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8077 -111.2972 -113.2566 -16.2077 -4.6712 -4.0491

Report data Creative Commons License
This HTML file Creative Commons License