GENERAL INFO

Title: 000177709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -1800.44335189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4353 1.2853 1.9974 2.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5117 -96.1342 -96.6444 -8.4951 1.1533 0.7300

JOB |

Energies

Energy Value Units
SCF Done: -1800.44333641 Eh
Zero-point correction 0.109192 Eh
Thermal correction to Energy 0.122445 Eh
Thermal correction to Enthalpy 0.123389 Eh
Thermal correction to Gibbs Free Energy 0.066502 Eh
Sum of electronic and zero-point Energies -1800.334145 Eh
Sum of electronic and thermal Energies -1800.320891 Eh
Sum of electronic and thermal Enthalpies -1800.319947 Eh
Sum of electronic and thermal Free Energies -1800.376834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0607 1.3678 1.9892 2.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5518 -90.0451 -96.5771 -10.4763 2.0269 0.2846

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