GENERAL INFO

Title: 000246543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2
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: -658.761364936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4020 0.0953 -1.1952 1.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5967 -99.4828 -103.1842 3.0526 2.5492 -0.4318

JOB |

Energies

Energy Value Units
SCF Done: -658.761349441 Eh
Zero-point correction 0.394055 Eh
Thermal correction to Energy 0.414538 Eh
Thermal correction to Enthalpy 0.415483 Eh
Thermal correction to Gibbs Free Energy 0.343350 Eh
Sum of electronic and zero-point Energies -658.367294 Eh
Sum of electronic and thermal Energies -658.346811 Eh
Sum of electronic and thermal Enthalpies -658.345867 Eh
Sum of electronic and thermal Free Energies -658.418000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4486 0.0410 1.1813 1.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6327 -99.7431 -102.9211 -3.1502 -2.5952 -0.6295

Report data Creative Commons License
This HTML file Creative Commons License