GENERAL INFO

Title: 000234038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2O
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: -1379.19184783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0601 0.6772 1.1958 6.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3989 -87.3336 -88.3397 1.5110 1.7048 -4.6117

JOB |

Energies

Energy Value Units
SCF Done: -1379.19183708 Eh
Zero-point correction 0.128170 Eh
Thermal correction to Energy 0.139568 Eh
Thermal correction to Enthalpy 0.140513 Eh
Thermal correction to Gibbs Free Energy 0.088862 Eh
Sum of electronic and zero-point Energies -1379.063668 Eh
Sum of electronic and thermal Energies -1379.052269 Eh
Sum of electronic and thermal Enthalpies -1379.051325 Eh
Sum of electronic and thermal Free Energies -1379.102975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0834 0.5636 1.1359 6.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7252 -86.1785 -89.1346 1.1557 0.6248 -4.2247

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