GENERAL INFO

Title: 000150576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99857
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: -1721.04057219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1150 3.4491 0.0010 4.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1643 -78.0162 -76.2485 4.7370 0.0013 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1721.04060384 Eh
Zero-point correction 0.048644 Eh
Thermal correction to Energy 0.057998 Eh
Thermal correction to Enthalpy 0.058942 Eh
Thermal correction to Gibbs Free Energy 0.012172 Eh
Sum of electronic and zero-point Energies -1720.991960 Eh
Sum of electronic and thermal Energies -1720.982606 Eh
Sum of electronic and thermal Enthalpies -1720.981662 Eh
Sum of electronic and thermal Free Energies -1721.028432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7439 -3.6505 0.0010 4.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0493 -80.3373 -76.2485 6.2155 -0.0016 0.0014

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