GENERAL INFO

Title: 000188856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 4
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: -535.083457550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2296 0.2002 0.1274 0.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7303 -82.6515 -69.6787 -1.0519 1.0283 -2.7130

JOB |

Energies

Energy Value Units
SCF Done: -535.083398715 Eh
Zero-point correction 0.287685 Eh
Thermal correction to Energy 0.301797 Eh
Thermal correction to Enthalpy 0.302741 Eh
Thermal correction to Gibbs Free Energy 0.246736 Eh
Sum of electronic and zero-point Energies -534.795714 Eh
Sum of electronic and thermal Energies -534.781602 Eh
Sum of electronic and thermal Enthalpies -534.780657 Eh
Sum of electronic and thermal Free Energies -534.836663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2074 0.1799 -0.1830 0.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8414 -80.8642 -71.3982 -0.1303 1.5564 5.2604

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