GENERAL INFO

Title: 000140380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -423.308761228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0027 0.0000 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7924 -59.6656 -64.5579 0.0000 -1.8280 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -423.308761343 Eh
Zero-point correction 0.233652 Eh
Thermal correction to Energy 0.243589 Eh
Thermal correction to Enthalpy 0.244534 Eh
Thermal correction to Gibbs Free Energy 0.197622 Eh
Sum of electronic and zero-point Energies -423.075110 Eh
Sum of electronic and thermal Energies -423.065172 Eh
Sum of electronic and thermal Enthalpies -423.064228 Eh
Sum of electronic and thermal Free Energies -423.111139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0027 0.0000 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7810 -59.6655 -64.5692 0.0000 -1.8068 0.0000

Report data Creative Commons License
This HTML file Creative Commons License