GENERAL INFO

Title: 000222029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Cl2O4
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: -1532.15097624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 5.3522 0.0117 5.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6978 -95.6230 -102.3129 -0.0015 9.1855 0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1532.15098430 Eh
Zero-point correction 0.194230 Eh
Thermal correction to Energy 0.210811 Eh
Thermal correction to Enthalpy 0.211755 Eh
Thermal correction to Gibbs Free Energy 0.147435 Eh
Sum of electronic and zero-point Energies -1531.956754 Eh
Sum of electronic and thermal Energies -1531.940173 Eh
Sum of electronic and thermal Enthalpies -1531.939229 Eh
Sum of electronic and thermal Free Energies -1532.003549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0018 5.3520 5.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0149 -102.9963 -97.3837 -8.1480 -0.0025 -0.0008

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