GENERAL INFO

Title: 000005764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 2
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: -1798.39410930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4949 -0.0006 -1.3667 1.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0772 -86.3116 -93.9600 -0.0008 -6.7858 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1798.39411173 Eh
Zero-point correction 0.082485 Eh
Thermal correction to Energy 0.093082 Eh
Thermal correction to Enthalpy 0.094026 Eh
Thermal correction to Gibbs Free Energy 0.044725 Eh
Sum of electronic and zero-point Energies -1798.311627 Eh
Sum of electronic and thermal Energies -1798.301030 Eh
Sum of electronic and thermal Enthalpies -1798.300086 Eh
Sum of electronic and thermal Free Energies -1798.349386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4763 0.0003 1.3733 1.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0451 -86.3116 -94.1847 -0.0004 6.8733 -0.0033

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