GENERAL INFO

Title: 000012874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3
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: -666.515700330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4958 0.0014 0.0821 3.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1846 -83.4398 -100.9735 1.0662 1.4502 0.6169

JOB |

Energies

Energy Value Units
SCF Done: -666.515690173 Eh
Zero-point correction 0.230198 Eh
Thermal correction to Energy 0.244665 Eh
Thermal correction to Enthalpy 0.245609 Eh
Thermal correction to Gibbs Free Energy 0.187197 Eh
Sum of electronic and zero-point Energies -666.285492 Eh
Sum of electronic and thermal Energies -666.271025 Eh
Sum of electronic and thermal Enthalpies -666.270081 Eh
Sum of electronic and thermal Free Energies -666.328493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4956 0.0909 0.0037 3.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2699 -83.3390 -101.0292 -2.1114 -0.0071 0.0005

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