GENERAL INFO

Title: 000267949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl4
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: -2306.03150865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1539 4.6227 0.0463 4.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1507 -123.2153 -126.7336 0.6410 9.7656 1.5507

JOB |

Energies

Energy Value Units
SCF Done: -2306.03146157 Eh
Zero-point correction 0.244387 Eh
Thermal correction to Energy 0.264439 Eh
Thermal correction to Enthalpy 0.265383 Eh
Thermal correction to Gibbs Free Energy 0.194011 Eh
Sum of electronic and zero-point Energies -2305.787074 Eh
Sum of electronic and thermal Energies -2305.767023 Eh
Sum of electronic and thermal Enthalpies -2305.766078 Eh
Sum of electronic and thermal Free Energies -2305.837450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0573 4.3947 1.4428 4.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7136 -122.9734 -121.0455 -3.1003 8.4172 1.7035

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