GENERAL INFO

Title: 000247602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2
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: -1267.24577739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8263 -0.9772 -0.5676 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3596 -79.1295 -79.5216 0.4744 2.9947 9.2783

JOB |

Energies

Energy Value Units
SCF Done: -1267.24580975 Eh
Zero-point correction 0.143119 Eh
Thermal correction to Energy 0.152537 Eh
Thermal correction to Enthalpy 0.153482 Eh
Thermal correction to Gibbs Free Energy 0.107268 Eh
Sum of electronic and zero-point Energies -1267.102691 Eh
Sum of electronic and thermal Energies -1267.093272 Eh
Sum of electronic and thermal Enthalpies -1267.092328 Eh
Sum of electronic and thermal Free Energies -1267.138541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8426 -0.7802 0.7795 2.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0675 -84.9581 -73.1841 1.7091 2.7285 -7.1939

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