GENERAL INFO

Title: 000119106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89261
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: -1915.91645239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4371 -0.0725 -0.2141 1.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5596 -116.2872 -112.5164 10.4691 -9.5713 -2.4161

JOB |

Energies

Energy Value Units
SCF Done: -1915.91643934 Eh
Zero-point correction 0.152428 Eh
Thermal correction to Energy 0.166792 Eh
Thermal correction to Enthalpy 0.167736 Eh
Thermal correction to Gibbs Free Energy 0.109472 Eh
Sum of electronic and zero-point Energies -1915.764011 Eh
Sum of electronic and thermal Energies -1915.749648 Eh
Sum of electronic and thermal Enthalpies -1915.748703 Eh
Sum of electronic and thermal Free Energies -1915.806967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4293 -0.0852 -0.2579 1.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5125 -110.3560 -115.7661 15.0027 -1.7548 -2.6245

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