GENERAL INFO

Title: 000145979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78955
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: -665.276074462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6070 -2.7574 0.5589 2.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6833 -97.9003 -86.7694 7.4157 -3.7689 -0.3701

JOB |

Energies

Energy Value Units
SCF Done: -665.276056253 Eh
Zero-point correction 0.208122 Eh
Thermal correction to Energy 0.221469 Eh
Thermal correction to Enthalpy 0.222413 Eh
Thermal correction to Gibbs Free Energy 0.165693 Eh
Sum of electronic and zero-point Energies -665.067935 Eh
Sum of electronic and thermal Energies -665.054588 Eh
Sum of electronic and thermal Enthalpies -665.053643 Eh
Sum of electronic and thermal Free Energies -665.110363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5775 -2.7328 -0.6928 2.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9544 -97.7704 -87.7331 -7.4173 -3.9289 -0.7387

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