GENERAL INFO

Title: 000180575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 N 1 O 2
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: -1625.04002495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6660 1.3461 -0.0009 3.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9073 -116.4433 -112.4157 0.2844 -0.0023 -0.0167

JOB |

Energies

Energy Value Units
SCF Done: -1625.04000956 Eh
Zero-point correction 0.188769 Eh
Thermal correction to Energy 0.203834 Eh
Thermal correction to Enthalpy 0.204778 Eh
Thermal correction to Gibbs Free Energy 0.143762 Eh
Sum of electronic and zero-point Energies -1624.851241 Eh
Sum of electronic and thermal Energies -1624.836176 Eh
Sum of electronic and thermal Enthalpies -1624.835232 Eh
Sum of electronic and thermal Free Energies -1624.896247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6427 1.4081 0.0009 3.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4385 -116.5194 -112.4156 1.1413 -0.0018 -0.0212

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