GENERAL INFO

Title: 000078138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 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: -1949.67894988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.0045 -0.0002 0.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1729 -124.1199 -103.4751 -0.0100 0.0038 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1949.67894945 Eh
Zero-point correction 0.098028 Eh
Thermal correction to Energy 0.112126 Eh
Thermal correction to Enthalpy 0.113070 Eh
Thermal correction to Gibbs Free Energy 0.053419 Eh
Sum of electronic and zero-point Energies -1949.580921 Eh
Sum of electronic and thermal Energies -1949.566824 Eh
Sum of electronic and thermal Enthalpies -1949.565879 Eh
Sum of electronic and thermal Free Energies -1949.625530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -0.0024 -0.0002 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1655 -124.1264 -103.4753 0.0197 0.0050 0.0006

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