GENERAL INFO

Title: 000242321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl3O
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: -2032.47842414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7932 -2.9492 -0.8944 4.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5071 -140.9695 -123.9476 10.8740 6.6889 2.1451

JOB |

Energies

Energy Value Units
SCF Done: -2032.47851383 Eh
Zero-point correction 0.215041 Eh
Thermal correction to Energy 0.232537 Eh
Thermal correction to Enthalpy 0.233481 Eh
Thermal correction to Gibbs Free Energy 0.166157 Eh
Sum of electronic and zero-point Energies -2032.263473 Eh
Sum of electronic and thermal Energies -2032.245977 Eh
Sum of electronic and thermal Enthalpies -2032.245033 Eh
Sum of electronic and thermal Free Energies -2032.312357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1793 -3.1386 -1.6427 4.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9038 -135.7267 -123.1768 12.5865 8.9791 0.6644

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