GENERAL INFO

Title: 000187205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 3 O 8
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: -2753.51747753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2860 -0.5312 -0.4124 0.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3962 -211.8209 -191.3630 8.0151 33.0708 -2.0751

JOB |

Energies

Energy Value Units
SCF Done: -2753.51736963 Eh
Zero-point correction 0.359720 Eh
Thermal correction to Energy 0.389262 Eh
Thermal correction to Enthalpy 0.390206 Eh
Thermal correction to Gibbs Free Energy 0.296417 Eh
Sum of electronic and zero-point Energies -2753.157650 Eh
Sum of electronic and thermal Energies -2753.128108 Eh
Sum of electronic and thermal Enthalpies -2753.127163 Eh
Sum of electronic and thermal Free Energies -2753.220953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2153 0.5506 0.4275 0.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6699 -208.8947 -191.6973 -11.0644 -33.2265 1.8849

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