GENERAL INFO

Title: 000244375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149278
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: -1192.27137082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1771 -0.0173 0.9241 3.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9146 -66.3244 -67.8414 -0.0301 1.2238 0.0210

JOB |

Energies

Energy Value Units
SCF Done: -1192.27137458 Eh
Zero-point correction 0.153429 Eh
Thermal correction to Energy 0.162425 Eh
Thermal correction to Enthalpy 0.163369 Eh
Thermal correction to Gibbs Free Energy 0.118445 Eh
Sum of electronic and zero-point Energies -1192.117946 Eh
Sum of electronic and thermal Energies -1192.108950 Eh
Sum of electronic and thermal Enthalpies -1192.108006 Eh
Sum of electronic and thermal Free Energies -1192.152929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1634 -0.9700 0.0001 3.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0954 -67.7167 -66.3240 -0.6210 0.0006 0.0001

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