GENERAL INFO

Title: 000053227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 2 O 6
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: -1835.77622627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9396 -0.9867 5.3058 6.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7828 -130.2201 -125.8463 6.3735 8.9719 0.9224

JOB |

Energies

Energy Value Units
SCF Done: -1835.77622522 Eh
Zero-point correction 0.244712 Eh
Thermal correction to Energy 0.268032 Eh
Thermal correction to Enthalpy 0.268976 Eh
Thermal correction to Gibbs Free Energy 0.190109 Eh
Sum of electronic and zero-point Energies -1835.531513 Eh
Sum of electronic and thermal Energies -1835.508193 Eh
Sum of electronic and thermal Enthalpies -1835.507249 Eh
Sum of electronic and thermal Free Energies -1835.586116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0846 -0.9931 5.2217 6.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7340 -130.2629 -125.4484 6.3604 8.7999 1.2359

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