GENERAL INFO

Title: 000239143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2
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: -1307.68745411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5990 -74.8377 -87.4514 -0.0135 0.4377 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1307.68743556 Eh
Zero-point correction 0.188276 Eh
Thermal correction to Energy 0.202397 Eh
Thermal correction to Enthalpy 0.203342 Eh
Thermal correction to Gibbs Free Energy 0.145086 Eh
Sum of electronic and zero-point Energies -1307.499159 Eh
Sum of electronic and thermal Energies -1307.485038 Eh
Sum of electronic and thermal Enthalpies -1307.484094 Eh
Sum of electronic and thermal Free Energies -1307.542349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6377 -74.8376 -87.4137 -0.0003 0.0170 0.0005

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