GENERAL INFO

Title: 000148982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -665.387208737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3658 -2.5691 -0.0049 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9290 -86.3030 -101.4611 -4.1194 0.0215 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -665.387208369 Eh
Zero-point correction 0.211577 Eh
Thermal correction to Energy 0.224404 Eh
Thermal correction to Enthalpy 0.225349 Eh
Thermal correction to Gibbs Free Energy 0.173330 Eh
Sum of electronic and zero-point Energies -665.175631 Eh
Sum of electronic and thermal Energies -665.162804 Eh
Sum of electronic and thermal Enthalpies -665.161860 Eh
Sum of electronic and thermal Free Energies -665.213879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3608 -2.5718 0.0049 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9197 -86.3952 -101.4611 4.0622 0.0215 -0.0017

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