GENERAL INFO

Title: 000086271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -695.743821893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4639 -0.9796 -0.1070 1.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1829 -96.6769 -111.8806 -2.7224 0.2984 1.6939

JOB |

Energies

Energy Value Units
SCF Done: -695.743847843 Eh
Zero-point correction 0.378456 Eh
Thermal correction to Energy 0.399353 Eh
Thermal correction to Enthalpy 0.400297 Eh
Thermal correction to Gibbs Free Energy 0.331258 Eh
Sum of electronic and zero-point Energies -695.365392 Eh
Sum of electronic and thermal Energies -695.344495 Eh
Sum of electronic and thermal Enthalpies -695.343551 Eh
Sum of electronic and thermal Free Energies -695.412590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4900 -0.9449 -0.0341 1.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3290 -96.3671 -112.0706 2.7458 0.2315 0.3060

Report data Creative Commons License
This HTML file Creative Commons License