GENERAL INFO

Title: 000238366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145573
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: -695.710908034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0792 -1.5273 0.0608 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0557 -107.2015 -107.6234 -4.4612 2.5378 -2.1342

JOB |

Energies

Energy Value Units
SCF Done: -695.710889494 Eh
Zero-point correction 0.380244 Eh
Thermal correction to Energy 0.399879 Eh
Thermal correction to Enthalpy 0.400823 Eh
Thermal correction to Gibbs Free Energy 0.329687 Eh
Sum of electronic and zero-point Energies -695.330645 Eh
Sum of electronic and thermal Energies -695.311011 Eh
Sum of electronic and thermal Enthalpies -695.310067 Eh
Sum of electronic and thermal Free Energies -695.381203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0308 1.5561 0.1314 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7930 -107.1748 -107.4761 -5.1219 -2.4845 2.1106

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