GENERAL INFO

Title: 000029836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 2 O 4
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: -1532.15188726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0655 3.3765 0.0298 3.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4504 -96.1130 -96.5571 -0.2012 -5.8949 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -1532.15178506 Eh
Zero-point correction 0.194484 Eh
Thermal correction to Energy 0.211386 Eh
Thermal correction to Enthalpy 0.212330 Eh
Thermal correction to Gibbs Free Energy 0.146345 Eh
Sum of electronic and zero-point Energies -1531.957301 Eh
Sum of electronic and thermal Energies -1531.940399 Eh
Sum of electronic and thermal Enthalpies -1531.939455 Eh
Sum of electronic and thermal Free Energies -1532.005441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 -3.3774 -0.0050 3.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2969 -95.1958 -97.7088 -0.0123 3.8593 0.0069

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