GENERAL INFO

Title: 000249021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2
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: -579.133631220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 0.0712 -0.0641 0.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7278 -85.9094 -88.7986 0.5938 -0.7784 5.3600

JOB |

Energies

Energy Value Units
SCF Done: -579.133638897 Eh
Zero-point correction 0.324903 Eh
Thermal correction to Energy 0.338047 Eh
Thermal correction to Enthalpy 0.338991 Eh
Thermal correction to Gibbs Free Energy 0.287700 Eh
Sum of electronic and zero-point Energies -578.808736 Eh
Sum of electronic and thermal Energies -578.795592 Eh
Sum of electronic and thermal Enthalpies -578.794648 Eh
Sum of electronic and thermal Free Energies -578.845939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2643 0.0675 0.0707 0.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7365 -84.9845 -89.7146 -0.5430 -0.8846 -5.0163

Report data Creative Commons License
This HTML file Creative Commons License