GENERAL INFO

Title: 000040778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 3 O 3
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: -2109.04035181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8791 0.4630 1.8513 4.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6759 -137.5250 -135.2289 -5.6401 -3.6183 -7.1100

JOB |

Energies

Energy Value Units
SCF Done: -2109.04029734 Eh
Zero-point correction 0.252929 Eh
Thermal correction to Energy 0.273161 Eh
Thermal correction to Enthalpy 0.274106 Eh
Thermal correction to Gibbs Free Energy 0.202509 Eh
Sum of electronic and zero-point Energies -2108.787368 Eh
Sum of electronic and thermal Energies -2108.767136 Eh
Sum of electronic and thermal Enthalpies -2108.766192 Eh
Sum of electronic and thermal Free Energies -2108.837789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9246 -0.8442 -1.6043 4.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6029 -137.1727 -135.5279 6.0467 3.3329 -7.4650

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