GENERAL INFO

Title: 000100181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 6
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: -1366.68706224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3301 0.7335 -2.3728 2.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5023 -115.2403 -130.1338 5.2364 -1.8840 4.3977

JOB |

Energies

Energy Value Units
SCF Done: -1366.68707767 Eh
Zero-point correction 0.262082 Eh
Thermal correction to Energy 0.280555 Eh
Thermal correction to Enthalpy 0.281499 Eh
Thermal correction to Gibbs Free Energy 0.211899 Eh
Sum of electronic and zero-point Energies -1366.424996 Eh
Sum of electronic and thermal Energies -1366.406523 Eh
Sum of electronic and thermal Enthalpies -1366.405579 Eh
Sum of electronic and thermal Free Energies -1366.475178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4429 0.3841 2.4356 2.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0135 -120.8886 -131.3342 -5.0308 2.1574 1.5429

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