GENERAL INFO

Title: 000014548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 O 2
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: -1416.32223140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7676 2.2304 0.0258 2.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5597 -86.5131 -91.2135 -3.2766 0.0041 0.0395

JOB |

Energies

Energy Value Units
SCF Done: -1416.32224383 Eh
Zero-point correction 0.126018 Eh
Thermal correction to Energy 0.138171 Eh
Thermal correction to Enthalpy 0.139115 Eh
Thermal correction to Gibbs Free Energy 0.085637 Eh
Sum of electronic and zero-point Energies -1416.196225 Eh
Sum of electronic and thermal Energies -1416.184073 Eh
Sum of electronic and thermal Enthalpies -1416.183129 Eh
Sum of electronic and thermal Free Energies -1416.236606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8295 -2.2084 0.0005 2.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3809 -86.3308 -91.2140 -4.8545 0.0290 0.0181

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