GENERAL INFO

Title: 000248625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.344232173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7120 -1.1842 0.0103 2.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1620 -71.1207 -101.6902 -13.2984 0.4300 -0.1799

JOB |

Energies

Energy Value Units
SCF Done: -665.344267956 Eh
Zero-point correction 0.211096 Eh
Thermal correction to Energy 0.224286 Eh
Thermal correction to Enthalpy 0.225231 Eh
Thermal correction to Gibbs Free Energy 0.171589 Eh
Sum of electronic and zero-point Energies -665.133172 Eh
Sum of electronic and thermal Energies -665.119982 Eh
Sum of electronic and thermal Enthalpies -665.119037 Eh
Sum of electronic and thermal Free Energies -665.172679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5725 -1.3637 0.0292 2.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2791 -74.0222 -101.6951 -13.2138 0.0292 -0.0433

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