GENERAL INFO

Title: 000055122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1914.72907212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3945 1.8996 0.0002 1.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2503 -107.8827 -115.1336 4.3831 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1914.72907702 Eh
Zero-point correction 0.131909 Eh
Thermal correction to Energy 0.144723 Eh
Thermal correction to Enthalpy 0.145667 Eh
Thermal correction to Gibbs Free Energy 0.091363 Eh
Sum of electronic and zero-point Energies -1914.597168 Eh
Sum of electronic and thermal Energies -1914.584354 Eh
Sum of electronic and thermal Enthalpies -1914.583410 Eh
Sum of electronic and thermal Free Energies -1914.637714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3350 -1.9111 0.0002 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4385 -107.2724 -115.1333 4.2942 -0.0006 -0.0006

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