GENERAL INFO

Title: 000296974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N4
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: -795.363778506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2407 2.9002 -2.6173 8.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3402 -117.6021 -116.5835 3.7833 -3.2416 5.1279

JOB |

Energies

Energy Value Units
SCF Done: -795.363696845 Eh
Zero-point correction 0.209263 Eh
Thermal correction to Energy 0.225402 Eh
Thermal correction to Enthalpy 0.226346 Eh
Thermal correction to Gibbs Free Energy 0.166577 Eh
Sum of electronic and zero-point Energies -795.154434 Eh
Sum of electronic and thermal Energies -795.138295 Eh
Sum of electronic and thermal Enthalpies -795.137351 Eh
Sum of electronic and thermal Free Energies -795.197119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1579 -2.3537 -3.3044 8.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2529 -115.8282 -118.4634 2.6983 3.3210 -5.0340

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