GENERAL INFO

Title: 000093346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1915.90142251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5042 -1.9686 0.2094 2.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9533 -111.6879 -110.1577 4.7052 -4.9175 2.1110

JOB |

Energies

Energy Value Units
SCF Done: -1915.90144552 Eh
Zero-point correction 0.152477 Eh
Thermal correction to Energy 0.166617 Eh
Thermal correction to Enthalpy 0.167562 Eh
Thermal correction to Gibbs Free Energy 0.108642 Eh
Sum of electronic and zero-point Energies -1915.748968 Eh
Sum of electronic and thermal Energies -1915.734828 Eh
Sum of electronic and thermal Enthalpies -1915.733884 Eh
Sum of electronic and thermal Free Energies -1915.792804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5393 -1.9531 -0.2614 2.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9161 -110.1801 -110.2683 -3.7606 -5.0124 -2.0256

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