GENERAL INFO

Title: 000041131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27613
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: -1914.72905975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8319 -0.1522 0.0000 0.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6814 -111.4239 -115.1223 -5.3503 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1914.72906214 Eh
Zero-point correction 0.131908 Eh
Thermal correction to Energy 0.144727 Eh
Thermal correction to Enthalpy 0.145671 Eh
Thermal correction to Gibbs Free Energy 0.091345 Eh
Sum of electronic and zero-point Energies -1914.597154 Eh
Sum of electronic and thermal Energies -1914.584335 Eh
Sum of electronic and thermal Enthalpies -1914.583391 Eh
Sum of electronic and thermal Free Energies -1914.637717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8183 -0.2141 0.0000 0.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2343 -110.5802 -115.1220 5.2546 -0.0003 -0.0002

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