GENERAL INFO

Title: 000232593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl3O
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: -1994.39666629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2717 -2.1486 0.2078 2.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9472 -127.2096 -120.4073 -2.0936 -1.6069 -1.5318

JOB |

Energies

Energy Value Units
SCF Done: -1994.39662332 Eh
Zero-point correction 0.208085 Eh
Thermal correction to Energy 0.224661 Eh
Thermal correction to Enthalpy 0.225605 Eh
Thermal correction to Gibbs Free Energy 0.163228 Eh
Sum of electronic and zero-point Energies -1994.188538 Eh
Sum of electronic and thermal Energies -1994.171963 Eh
Sum of electronic and thermal Enthalpies -1994.171018 Eh
Sum of electronic and thermal Free Energies -1994.233395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3864 -2.0875 0.0018 2.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8944 -124.4831 -120.7869 -1.7117 -1.6137 -1.9415

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