GENERAL INFO

Title: 000022715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 3 O 2
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: -1918.44484028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8904 -0.7997 0.5100 3.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3429 -103.5799 -112.1433 -3.3968 -0.9840 3.5431

JOB |

Energies

Energy Value Units
SCF Done: -1918.44476477 Eh
Zero-point correction 0.210050 Eh
Thermal correction to Energy 0.226446 Eh
Thermal correction to Enthalpy 0.227390 Eh
Thermal correction to Gibbs Free Energy 0.165366 Eh
Sum of electronic and zero-point Energies -1918.234714 Eh
Sum of electronic and thermal Energies -1918.218319 Eh
Sum of electronic and thermal Enthalpies -1918.217375 Eh
Sum of electronic and thermal Free Energies -1918.279398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0099 0.3123 0.3176 3.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6851 -102.6562 -112.0453 -1.4292 0.8620 -3.5610

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