GENERAL INFO

Title: 000054346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 3 O 1
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: -1993.18348356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5926 0.2108 1.0221 1.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3254 -128.4613 -120.6232 -1.9123 4.1263 -4.5736

JOB |

Energies

Energy Value Units
SCF Done: -1993.18342079 Eh
Zero-point correction 0.185722 Eh
Thermal correction to Energy 0.201810 Eh
Thermal correction to Enthalpy 0.202754 Eh
Thermal correction to Gibbs Free Energy 0.138839 Eh
Sum of electronic and zero-point Energies -1992.997699 Eh
Sum of electronic and thermal Energies -1992.981611 Eh
Sum of electronic and thermal Enthalpies -1992.980667 Eh
Sum of electronic and thermal Free Energies -1993.044582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6865 -0.2688 -0.8413 1.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2337 -129.2649 -120.8095 1.6172 -5.6972 -3.7015

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