GENERAL INFO

Title: 000090250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 2
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: -347.235553247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 1.0624 -1.9478 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0800 -53.0536 -52.1442 -3.1996 4.3028 3.8564

JOB |

Energies

Energy Value Units
SCF Done: -347.235510080 Eh
Zero-point correction 0.218840 Eh
Thermal correction to Energy 0.230179 Eh
Thermal correction to Enthalpy 0.231124 Eh
Thermal correction to Gibbs Free Energy 0.181122 Eh
Sum of electronic and zero-point Energies -347.016670 Eh
Sum of electronic and thermal Energies -347.005331 Eh
Sum of electronic and thermal Enthalpies -347.004387 Eh
Sum of electronic and thermal Free Energies -347.054388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3096 0.8665 2.0400 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0108 -52.3117 -53.1532 2.7342 4.5421 -3.9630

Report data Creative Commons License
This HTML file Creative Commons License