GENERAL INFO

Title: 000040782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 3 O 4
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: -2105.66142382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1601 -1.4299 2.6293 3.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2877 -134.8368 -125.7641 2.3436 -14.4572 -0.1946

JOB |

Energies

Energy Value Units
SCF Done: -2105.66141489 Eh
Zero-point correction 0.201672 Eh
Thermal correction to Energy 0.221069 Eh
Thermal correction to Enthalpy 0.222014 Eh
Thermal correction to Gibbs Free Energy 0.149784 Eh
Sum of electronic and zero-point Energies -2105.459743 Eh
Sum of electronic and thermal Energies -2105.440346 Eh
Sum of electronic and thermal Enthalpies -2105.439401 Eh
Sum of electronic and thermal Free Energies -2105.511631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2152 -2.1404 -2.0342 3.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2557 -133.6174 -128.4253 -7.6128 -14.5548 2.4802

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