GENERAL INFO

Title: 000183679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -2108.78896866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4220 2.0236 0.4039 2.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0881 -149.8554 -127.4790 -3.0172 -20.1259 0.4276

JOB |

Energies

Energy Value Units
SCF Done: -2108.78895848 Eh
Zero-point correction 0.239762 Eh
Thermal correction to Energy 0.259273 Eh
Thermal correction to Enthalpy 0.260217 Eh
Thermal correction to Gibbs Free Energy 0.189646 Eh
Sum of electronic and zero-point Energies -2108.549196 Eh
Sum of electronic and thermal Energies -2108.529686 Eh
Sum of electronic and thermal Enthalpies -2108.528742 Eh
Sum of electronic and thermal Free Energies -2108.599313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6099 -1.9254 -0.5974 2.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0912 -147.2710 -128.9813 4.4097 19.7284 0.9373

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