GENERAL INFO

Title: 000217010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125844
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: -667.766004945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3375 -0.7251 0.0412 1.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7505 -79.8243 -100.1337 6.5938 -0.1742 -0.0648

JOB |

Energies

Energy Value Units
SCF Done: -667.766009704 Eh
Zero-point correction 0.257134 Eh
Thermal correction to Energy 0.270772 Eh
Thermal correction to Enthalpy 0.271716 Eh
Thermal correction to Gibbs Free Energy 0.216812 Eh
Sum of electronic and zero-point Energies -667.508876 Eh
Sum of electronic and thermal Energies -667.495238 Eh
Sum of electronic and thermal Enthalpies -667.494294 Eh
Sum of electronic and thermal Free Energies -667.549197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3324 0.7342 0.0419 1.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0126 -79.9187 -100.1339 6.6825 -0.0299 -0.2255

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