GENERAL INFO

Title: 000047426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30192
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: -1914.73337574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1186 0.4624 0.0000 0.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9848 -106.4665 -115.1565 1.9033 -0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1914.73336067 Eh
Zero-point correction 0.131914 Eh
Thermal correction to Energy 0.144712 Eh
Thermal correction to Enthalpy 0.145656 Eh
Thermal correction to Gibbs Free Energy 0.091460 Eh
Sum of electronic and zero-point Energies -1914.601446 Eh
Sum of electronic and thermal Energies -1914.588649 Eh
Sum of electronic and thermal Enthalpies -1914.587705 Eh
Sum of electronic and thermal Free Energies -1914.641901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 0.4600 0.0000 0.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0760 -106.4873 -115.1563 1.7073 -0.0007 0.0002

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