GENERAL INFO

Title: 000296299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16N2
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: -347.225891158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 0.8368 -0.3330 0.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5035 -52.0289 -52.7316 0.1610 -1.6721 -0.8841

JOB |

Energies

Energy Value Units
SCF Done: -347.225876896 Eh
Zero-point correction 0.218602 Eh
Thermal correction to Energy 0.229534 Eh
Thermal correction to Enthalpy 0.230478 Eh
Thermal correction to Gibbs Free Energy 0.182289 Eh
Sum of electronic and zero-point Energies -347.007275 Eh
Sum of electronic and thermal Energies -346.996343 Eh
Sum of electronic and thermal Enthalpies -346.995398 Eh
Sum of electronic and thermal Free Energies -347.043588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0302 0.8419 0.3181 0.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4111 -52.0278 -52.8788 -0.4178 -1.4081 0.8991

Report data Creative Commons License
This HTML file Creative Commons License