GENERAL INFO

Title: 000241088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Cl2O4
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: -1570.19584707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2072 -2.2800 0.4317 4.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4939 -96.0897 -107.5212 -1.5492 -3.8225 -11.7473

JOB |

Energies

Energy Value Units
SCF Done: -1570.19582455 Eh
Zero-point correction 0.200097 Eh
Thermal correction to Energy 0.216213 Eh
Thermal correction to Enthalpy 0.217157 Eh
Thermal correction to Gibbs Free Energy 0.152453 Eh
Sum of electronic and zero-point Energies -1569.995727 Eh
Sum of electronic and thermal Energies -1569.979612 Eh
Sum of electronic and thermal Enthalpies -1569.978667 Eh
Sum of electronic and thermal Free Energies -1570.043371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3904 -0.8635 1.7514 4.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9679 -98.3489 -104.2834 1.1511 3.2368 -13.5229

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