GENERAL INFO

Title: 000278865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2N3O2
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: -1734.31194935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4024 -7.6297 -0.0989 7.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2441 -124.2262 -132.8193 4.3495 -4.7209 4.4032

JOB |

Energies

Energy Value Units
SCF Done: -1734.31193383 Eh
Zero-point correction 0.197452 Eh
Thermal correction to Energy 0.215410 Eh
Thermal correction to Enthalpy 0.216354 Eh
Thermal correction to Gibbs Free Energy 0.148149 Eh
Sum of electronic and zero-point Energies -1734.114482 Eh
Sum of electronic and thermal Energies -1734.096524 Eh
Sum of electronic and thermal Enthalpies -1734.095580 Eh
Sum of electronic and thermal Free Energies -1734.163785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0779 -7.7064 -0.5382 7.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8332 -121.3476 -132.8312 -8.6410 -5.5426 -3.8540

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