GENERAL INFO

Title: 000261937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N4
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: -649.228164787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0252 4.6692 -0.0200 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7916 -94.6114 -96.9533 -0.1288 -8.5887 -0.0369

JOB |

Energies

Energy Value Units
SCF Done: -649.228214921 Eh
Zero-point correction 0.297393 Eh
Thermal correction to Energy 0.315771 Eh
Thermal correction to Enthalpy 0.316715 Eh
Thermal correction to Gibbs Free Energy 0.252348 Eh
Sum of electronic and zero-point Energies -648.930822 Eh
Sum of electronic and thermal Energies -648.912444 Eh
Sum of electronic and thermal Enthalpies -648.911500 Eh
Sum of electronic and thermal Free Energies -648.975867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0177 4.6695 -0.0104 4.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8200 -96.0446 -97.9221 0.0294 -7.1672 0.0172

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