GENERAL INFO

Title: 000054051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 3 O 1
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: -1607.82158971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7294 -1.9906 1.3694 2.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3935 -70.7556 -63.2452 1.6884 -1.8102 -1.3205

JOB |

Energies

Energy Value Units
SCF Done: -1607.82154577 Eh
Zero-point correction 0.038908 Eh
Thermal correction to Energy 0.046821 Eh
Thermal correction to Enthalpy 0.047765 Eh
Thermal correction to Gibbs Free Energy 0.004209 Eh
Sum of electronic and zero-point Energies -1607.782638 Eh
Sum of electronic and thermal Energies -1607.774724 Eh
Sum of electronic and thermal Enthalpies -1607.773780 Eh
Sum of electronic and thermal Free Energies -1607.817337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7678 2.5690 1.2797 2.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6339 -73.0542 -62.8826 0.5219 2.0327 0.6477

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