GENERAL INFO

Title: 000257709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Cl2
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: -1192.28937689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6029 -0.0246 0.5917 3.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8276 -65.9223 -67.5706 0.3393 0.6988 3.2699

JOB |

Energies

Energy Value Units
SCF Done: -1192.28940805 Eh
Zero-point correction 0.153598 Eh
Thermal correction to Energy 0.162382 Eh
Thermal correction to Enthalpy 0.163326 Eh
Thermal correction to Gibbs Free Energy 0.119574 Eh
Sum of electronic and zero-point Energies -1192.135810 Eh
Sum of electronic and thermal Energies -1192.127026 Eh
Sum of electronic and thermal Enthalpies -1192.126082 Eh
Sum of electronic and thermal Free Energies -1192.169834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6001 0.3693 0.4847 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9005 -68.5029 -64.9146 0.2342 -0.3326 -2.8315

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