GENERAL INFO

Title: 000260334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2O
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: -1493.41454846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0978 2.4398 0.0000 3.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1253 -110.2185 -107.9703 1.4048 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1493.41454384 Eh
Zero-point correction 0.147158 Eh
Thermal correction to Energy 0.159548 Eh
Thermal correction to Enthalpy 0.160492 Eh
Thermal correction to Gibbs Free Energy 0.107619 Eh
Sum of electronic and zero-point Energies -1493.267386 Eh
Sum of electronic and thermal Energies -1493.254996 Eh
Sum of electronic and thermal Enthalpies -1493.254052 Eh
Sum of electronic and thermal Free Energies -1493.306925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1675 2.3783 0.0000 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1856 -111.2753 -107.9704 1.4846 0.0002 0.0001

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