GENERAL INFO

Title: 000088346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1765.82831376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9897 0.7117 -1.4098 2.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2392 -93.2004 -96.8294 -4.3776 6.7025 3.6863

JOB |

Energies

Energy Value Units
SCF Done: -1765.82830166 Eh
Zero-point correction 0.158574 Eh
Thermal correction to Energy 0.171463 Eh
Thermal correction to Enthalpy 0.172407 Eh
Thermal correction to Gibbs Free Energy 0.117005 Eh
Sum of electronic and zero-point Energies -1765.669728 Eh
Sum of electronic and thermal Energies -1765.656839 Eh
Sum of electronic and thermal Enthalpies -1765.655895 Eh
Sum of electronic and thermal Free Energies -1765.711297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0558 0.5899 -1.3705 2.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9789 -92.5295 -96.3198 -3.3946 5.6717 2.9616

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