GENERAL INFO

Title: 000278855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl3NO
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: -1703.57831618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2901 0.0043 -2.9021 4.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9732 -78.1123 -83.7729 0.8800 0.6876 0.7909

JOB |

Energies

Energy Value Units
SCF Done: -1703.57829558 Eh
Zero-point correction 0.105363 Eh
Thermal correction to Energy 0.116575 Eh
Thermal correction to Enthalpy 0.117519 Eh
Thermal correction to Gibbs Free Energy 0.064409 Eh
Sum of electronic and zero-point Energies -1703.472932 Eh
Sum of electronic and thermal Energies -1703.461721 Eh
Sum of electronic and thermal Enthalpies -1703.460777 Eh
Sum of electronic and thermal Free Energies -1703.513887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4273 2.7374 0.0548 4.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5965 -83.8528 -78.1296 1.9526 1.4407 0.5481

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