GENERAL INFO

Title: 000037806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3
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: -1840.77595337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6739 -3.1939 -0.1767 3.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2692 -100.9410 -110.7976 2.7009 3.7869 -0.1144

JOB |

Energies

Energy Value Units
SCF Done: -1840.77596112 Eh
Zero-point correction 0.149340 Eh
Thermal correction to Energy 0.162312 Eh
Thermal correction to Enthalpy 0.163256 Eh
Thermal correction to Gibbs Free Energy 0.107917 Eh
Sum of electronic and zero-point Energies -1840.626621 Eh
Sum of electronic and thermal Energies -1840.613649 Eh
Sum of electronic and thermal Enthalpies -1840.612705 Eh
Sum of electronic and thermal Free Energies -1840.668044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5669 -3.2418 0.2641 3.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6860 -98.6736 -110.5867 -3.6619 3.8203 -0.3853

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