GENERAL INFO

Title: 000027525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 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: -2141.76066397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9327 -0.5098 -1.3792 3.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2178 -123.9778 -121.4582 6.9889 -5.0408 1.5846

JOB |

Energies

Energy Value Units
SCF Done: -2141.76071081 Eh
Zero-point correction 0.195530 Eh
Thermal correction to Energy 0.213008 Eh
Thermal correction to Enthalpy 0.213952 Eh
Thermal correction to Gibbs Free Energy 0.148384 Eh
Sum of electronic and zero-point Energies -2141.565181 Eh
Sum of electronic and thermal Energies -2141.547703 Eh
Sum of electronic and thermal Enthalpies -2141.546759 Eh
Sum of electronic and thermal Free Energies -2141.612327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0027 0.2122 1.3026 3.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4026 -122.8640 -121.3245 -7.5144 5.7361 1.5031

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