GENERAL INFO

Title: 000289548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O4
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: -1607.01546539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5741 -5.4754 2.1447 8.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5952 -87.6519 -109.9671 5.9382 6.9865 3.9590

JOB |

Energies

Energy Value Units
SCF Done: -1607.01550472 Eh
Zero-point correction 0.182839 Eh
Thermal correction to Energy 0.199925 Eh
Thermal correction to Enthalpy 0.200869 Eh
Thermal correction to Gibbs Free Energy 0.136606 Eh
Sum of electronic and zero-point Energies -1606.832666 Eh
Sum of electronic and thermal Energies -1606.815580 Eh
Sum of electronic and thermal Enthalpies -1606.814635 Eh
Sum of electronic and thermal Free Energies -1606.878899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8123 6.2004 -2.3604 8.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1863 -85.5275 -110.1489 -2.6354 -5.6106 3.3909

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