GENERAL INFO

Title: 000027211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 1 O 1
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: -1587.95256986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1979 -3.2634 0.2591 3.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3787 -121.1357 -119.5098 11.3463 -0.8344 0.1426

JOB |

Energies

Energy Value Units
SCF Done: -1587.95255748 Eh
Zero-point correction 0.190821 Eh
Thermal correction to Energy 0.204835 Eh
Thermal correction to Enthalpy 0.205779 Eh
Thermal correction to Gibbs Free Energy 0.149202 Eh
Sum of electronic and zero-point Energies -1587.761737 Eh
Sum of electronic and thermal Energies -1587.747723 Eh
Sum of electronic and thermal Enthalpies -1587.746779 Eh
Sum of electronic and thermal Free Energies -1587.803356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2097 0.0843 -3.2716 3.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3504 -119.4967 -121.0912 0.3134 -10.8350 0.0109

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