GENERAL INFO

Title: 000054936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34523
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: -1914.73005074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7255 -0.5398 -0.0004 2.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4553 -115.5789 -115.1475 -1.9615 -0.0015 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1914.73007792 Eh
Zero-point correction 0.132019 Eh
Thermal correction to Energy 0.144831 Eh
Thermal correction to Enthalpy 0.145776 Eh
Thermal correction to Gibbs Free Energy 0.091569 Eh
Sum of electronic and zero-point Energies -1914.598059 Eh
Sum of electronic and thermal Energies -1914.585247 Eh
Sum of electronic and thermal Enthalpies -1914.584302 Eh
Sum of electronic and thermal Free Energies -1914.638509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6363 -0.8780 0.0004 2.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5883 -114.4640 -115.1467 4.7357 -0.0019 0.0000

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