GENERAL INFO

Title: 000278549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H32N2
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: -661.224902782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1796 0.5016 0.0212 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5711 -101.3476 -106.5266 0.9476 0.1154 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -661.224853493 Eh
Zero-point correction 0.441007 Eh
Thermal correction to Energy 0.462744 Eh
Thermal correction to Enthalpy 0.463688 Eh
Thermal correction to Gibbs Free Energy 0.389442 Eh
Sum of electronic and zero-point Energies -660.783847 Eh
Sum of electronic and thermal Energies -660.762109 Eh
Sum of electronic and thermal Enthalpies -660.761165 Eh
Sum of electronic and thermal Free Energies -660.835411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2352 0.0777 -0.0047 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1990 -101.8019 -106.2918 0.1721 0.0221 -1.0573

Report data Creative Commons License
This HTML file Creative Commons License