GENERAL INFO

Title: 000286547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3
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: -592.800310843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6328 -1.3963 -1.1385 2.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1102 -76.1939 -87.6523 -1.4404 1.1558 2.2492

JOB |

Energies

Energy Value Units
SCF Done: -592.800291623 Eh
Zero-point correction 0.266681 Eh
Thermal correction to Energy 0.279770 Eh
Thermal correction to Enthalpy 0.280714 Eh
Thermal correction to Gibbs Free Energy 0.227653 Eh
Sum of electronic and zero-point Energies -592.533611 Eh
Sum of electronic and thermal Energies -592.520522 Eh
Sum of electronic and thermal Enthalpies -592.519577 Eh
Sum of electronic and thermal Free Energies -592.572639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6422 1.4613 -1.0387 2.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5876 -76.1237 -87.9337 -1.6719 -0.9200 -1.5724

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