GENERAL INFO

Title: 000153198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 3 O 3
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: -2143.51095069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3890 1.2154 0.6774 1.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8994 -129.8101 -132.4449 -0.5256 1.5303 9.0806

JOB |

Energies

Energy Value Units
SCF Done: -2143.51095867 Eh
Zero-point correction 0.193895 Eh
Thermal correction to Energy 0.212431 Eh
Thermal correction to Enthalpy 0.213375 Eh
Thermal correction to Gibbs Free Energy 0.143363 Eh
Sum of electronic and zero-point Energies -2143.317064 Eh
Sum of electronic and thermal Energies -2143.298528 Eh
Sum of electronic and thermal Enthalpies -2143.297584 Eh
Sum of electronic and thermal Free Energies -2143.367596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3494 1.1511 0.8499 1.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4460 -124.3312 -137.8030 -1.2796 0.2069 5.9183

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