GENERAL INFO

Title: 000230745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N4
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: -648.127879811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4906 -0.7780 -0.4480 2.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0147 -80.0522 -90.8547 1.6173 0.6282 5.3350

JOB |

Energies

Energy Value Units
SCF Done: -648.127935073 Eh
Zero-point correction 0.282563 Eh
Thermal correction to Energy 0.297761 Eh
Thermal correction to Enthalpy 0.298705 Eh
Thermal correction to Gibbs Free Energy 0.240503 Eh
Sum of electronic and zero-point Energies -647.845372 Eh
Sum of electronic and thermal Energies -647.830174 Eh
Sum of electronic and thermal Enthalpies -647.829230 Eh
Sum of electronic and thermal Free Energies -647.887433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2541 -1.3842 0.1073 2.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6629 -78.1578 -92.5181 -0.3746 0.3885 -2.7055

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