GENERAL INFO

Title: 000283989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3O2
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: -1842.40711644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0105 0.3253 -1.6381 5.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3606 -98.8214 -97.4539 -0.4799 -0.2233 0.1357

JOB |

Energies

Energy Value Units
SCF Done: -1842.40710247 Eh
Zero-point correction 0.198682 Eh
Thermal correction to Energy 0.213802 Eh
Thermal correction to Enthalpy 0.214747 Eh
Thermal correction to Gibbs Free Energy 0.156484 Eh
Sum of electronic and zero-point Energies -1842.208421 Eh
Sum of electronic and thermal Energies -1842.193300 Eh
Sum of electronic and thermal Enthalpies -1842.192356 Eh
Sum of electronic and thermal Free Energies -1842.250618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0168 0.1322 -1.6456 5.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1063 -98.8451 -97.3684 -0.6864 0.7652 0.0840

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