GENERAL INFO

Title: 000061011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -386.477225403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1125 -0.4670 -0.3530 1.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2737 -56.5522 -57.4946 2.3680 4.5616 -0.5691

JOB |

Energies

Energy Value Units
SCF Done: -386.477206432 Eh
Zero-point correction 0.246388 Eh
Thermal correction to Energy 0.258745 Eh
Thermal correction to Enthalpy 0.259689 Eh
Thermal correction to Gibbs Free Energy 0.207631 Eh
Sum of electronic and zero-point Energies -386.230818 Eh
Sum of electronic and thermal Energies -386.218461 Eh
Sum of electronic and thermal Enthalpies -386.217517 Eh
Sum of electronic and thermal Free Energies -386.269575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1513 -0.1840 -0.4716 1.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3387 -56.0582 -57.9763 0.3524 5.0636 0.5238

Report data Creative Commons License
This HTML file Creative Commons License