GENERAL INFO

Title: 000285697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2
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: -695.724807374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7175 0.3968 0.1603 0.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5836 -102.7438 -106.3233 -0.5153 -1.5100 -0.7623

JOB |

Energies

Energy Value Units
SCF Done: -695.724798243 Eh
Zero-point correction 0.390574 Eh
Thermal correction to Energy 0.404995 Eh
Thermal correction to Enthalpy 0.405940 Eh
Thermal correction to Gibbs Free Energy 0.350691 Eh
Sum of electronic and zero-point Energies -695.334225 Eh
Sum of electronic and thermal Energies -695.319803 Eh
Sum of electronic and thermal Enthalpies -695.318859 Eh
Sum of electronic and thermal Free Energies -695.374107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7148 0.4004 -0.1631 0.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5692 -102.7468 -106.3402 0.5081 -1.5180 0.7618

Report data Creative Commons License
This HTML file Creative Commons License