GENERAL INFO

Title: 000064568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -734.954961980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9895 0.9421 -0.3067 1.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6467 -112.5822 -109.7908 0.8824 -0.6477 0.9447

JOB |

Energies

Energy Value Units
SCF Done: -734.954935569 Eh
Zero-point correction 0.416607 Eh
Thermal correction to Energy 0.432936 Eh
Thermal correction to Enthalpy 0.433880 Eh
Thermal correction to Gibbs Free Energy 0.372673 Eh
Sum of electronic and zero-point Energies -734.538328 Eh
Sum of electronic and thermal Energies -734.522000 Eh
Sum of electronic and thermal Enthalpies -734.521055 Eh
Sum of electronic and thermal Free Energies -734.582263 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9640 -0.7271 -0.7071 1.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8099 -111.4152 -110.8888 -0.9446 -0.6471 -1.6084

Report data Creative Commons License
This HTML file Creative Commons License