GENERAL INFO

Title: 000150757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 3 O 2
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: -1721.04269008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2985 2.2474 0.0009 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3946 -81.0876 -74.8487 -7.9601 -0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1721.04271553 Eh
Zero-point correction 0.048023 Eh
Thermal correction to Energy 0.057615 Eh
Thermal correction to Enthalpy 0.058559 Eh
Thermal correction to Gibbs Free Energy 0.011046 Eh
Sum of electronic and zero-point Energies -1720.994693 Eh
Sum of electronic and thermal Energies -1720.985101 Eh
Sum of electronic and thermal Enthalpies -1720.984157 Eh
Sum of electronic and thermal Free Energies -1721.031669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7259 1.7042 -0.0002 3.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7042 -83.8762 -74.8499 -7.8469 0.0007 0.0010

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