GENERAL INFO

Title: 000261750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2O
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: -1494.60386131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1709 0.2741 -0.3554 2.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6753 -108.3130 -105.8857 0.2181 0.3516 -0.4403

JOB |

Energies

Energy Value Units
SCF Done: -1494.60386144 Eh
Zero-point correction 0.169318 Eh
Thermal correction to Energy 0.182386 Eh
Thermal correction to Enthalpy 0.183331 Eh
Thermal correction to Gibbs Free Energy 0.129126 Eh
Sum of electronic and zero-point Energies -1494.434544 Eh
Sum of electronic and thermal Energies -1494.421475 Eh
Sum of electronic and thermal Enthalpies -1494.420531 Eh
Sum of electronic and thermal Free Energies -1494.474735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1770 0.2622 0.3264 2.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7236 -108.3203 -105.9326 -0.4510 0.5261 0.5246

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