GENERAL INFO

Title: 000242682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3
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: -667.686404455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3162 3.8805 0.0313 4.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6942 -99.3498 -95.1040 4.4985 -1.3012 -3.0444

JOB |

Energies

Energy Value Units
SCF Done: -667.686341695 Eh
Zero-point correction 0.257056 Eh
Thermal correction to Energy 0.269094 Eh
Thermal correction to Enthalpy 0.270038 Eh
Thermal correction to Gibbs Free Energy 0.218429 Eh
Sum of electronic and zero-point Energies -667.429286 Eh
Sum of electronic and thermal Energies -667.417248 Eh
Sum of electronic and thermal Enthalpies -667.416304 Eh
Sum of electronic and thermal Free Energies -667.467912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4591 -3.8142 -0.3451 4.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6151 -100.3547 -94.6839 3.4559 1.4166 1.8579

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