GENERAL INFO

Title: 000145052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -619.563671388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3796 -0.5116 -0.2094 0.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4992 -94.6917 -93.1221 0.2761 0.5238 0.1185

JOB |

Energies

Energy Value Units
SCF Done: -619.563662009 Eh
Zero-point correction 0.375706 Eh
Thermal correction to Energy 0.390411 Eh
Thermal correction to Enthalpy 0.391355 Eh
Thermal correction to Gibbs Free Energy 0.336094 Eh
Sum of electronic and zero-point Energies -619.187956 Eh
Sum of electronic and thermal Energies -619.173251 Eh
Sum of electronic and thermal Enthalpies -619.172307 Eh
Sum of electronic and thermal Free Energies -619.227568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3452 -0.5225 0.2378 0.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4743 -94.7300 -93.1043 -0.2266 0.5275 0.0122

Report data Creative Commons License
This HTML file Creative Commons License