GENERAL INFO

Title: 000149765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82928
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: -1993.20822767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4394 -0.7940 -0.0198 1.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6852 -128.1016 -124.8003 0.1246 1.0017 -1.0332

JOB |

Energies

Energy Value Units
SCF Done: -1993.20819538 Eh
Zero-point correction 0.185148 Eh
Thermal correction to Energy 0.200820 Eh
Thermal correction to Enthalpy 0.201764 Eh
Thermal correction to Gibbs Free Energy 0.140354 Eh
Sum of electronic and zero-point Energies -1993.023048 Eh
Sum of electronic and thermal Energies -1993.007376 Eh
Sum of electronic and thermal Enthalpies -1993.006432 Eh
Sum of electronic and thermal Free Energies -1993.067841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4271 -0.5854 -0.5682 1.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3727 -128.2816 -125.2191 -0.9166 1.8387 -1.0815

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