GENERAL INFO

Title: 000249545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl3O2
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: -1955.40463693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5852 0.1036 0.0258 1.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9998 -115.0534 -115.4433 -9.0762 0.5102 -0.2287

JOB |

Energies

Energy Value Units
SCF Done: -1955.40452074 Eh
Zero-point correction 0.193686 Eh
Thermal correction to Energy 0.210319 Eh
Thermal correction to Enthalpy 0.211263 Eh
Thermal correction to Gibbs Free Energy 0.147943 Eh
Sum of electronic and zero-point Energies -1955.210835 Eh
Sum of electronic and thermal Energies -1955.194202 Eh
Sum of electronic and thermal Enthalpies -1955.193258 Eh
Sum of electronic and thermal Free Energies -1955.256577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5890 0.0053 -0.0290 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1104 -113.8790 -115.4657 -9.4846 0.0835 0.0840

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