GENERAL INFO

Title: 000279299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClN3O2
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: -1351.05901781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9004 -0.5268 0.0367 2.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9636 -126.0160 -132.0549 22.9929 15.3318 2.2913

JOB |

Energies

Energy Value Units
SCF Done: -1351.05903759 Eh
Zero-point correction 0.219979 Eh
Thermal correction to Energy 0.237119 Eh
Thermal correction to Enthalpy 0.238063 Eh
Thermal correction to Gibbs Free Energy 0.171782 Eh
Sum of electronic and zero-point Energies -1350.839059 Eh
Sum of electronic and thermal Energies -1350.821919 Eh
Sum of electronic and thermal Enthalpies -1350.820975 Eh
Sum of electronic and thermal Free Energies -1350.887256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9191 -0.3506 -0.2168 2.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6162 -126.9261 -132.2766 -28.2681 -0.0628 0.9622

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