GENERAL INFO

Title: 000176889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 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: -1341.07520777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9428 3.0033 -0.1858 3.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4240 -78.9018 -85.5749 3.7991 -0.4371 -0.5655

JOB |

Energies

Energy Value Units
SCF Done: -1341.07523525 Eh
Zero-point correction 0.119497 Eh
Thermal correction to Energy 0.131176 Eh
Thermal correction to Enthalpy 0.132121 Eh
Thermal correction to Gibbs Free Energy 0.080403 Eh
Sum of electronic and zero-point Energies -1340.955738 Eh
Sum of electronic and thermal Energies -1340.944059 Eh
Sum of electronic and thermal Enthalpies -1340.943115 Eh
Sum of electronic and thermal Free Energies -1340.994832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8680 -3.0560 -0.0004 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9852 -77.1400 -85.6219 -5.5937 -0.0100 -0.0116

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