GENERAL INFO

Title: 000094916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1378.26011769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1407 0.9431 -2.2567 3.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4780 -77.3945 -87.9293 -3.2468 -9.4244 -1.6121

JOB |

Energies

Energy Value Units
SCF Done: -1378.26012327 Eh
Zero-point correction 0.120252 Eh
Thermal correction to Energy 0.131707 Eh
Thermal correction to Enthalpy 0.132651 Eh
Thermal correction to Gibbs Free Energy 0.079736 Eh
Sum of electronic and zero-point Energies -1378.139871 Eh
Sum of electronic and thermal Energies -1378.128416 Eh
Sum of electronic and thermal Enthalpies -1378.127472 Eh
Sum of electronic and thermal Free Energies -1378.180387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1281 -1.0834 -2.2107 3.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6984 -76.7724 -87.7491 -4.0598 8.4224 1.4957

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