GENERAL INFO

Title: 000115190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -1568.76129051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9106 -1.5773 0.1469 1.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0777 -53.4168 -56.2000 -4.8112 -0.2984 -1.0354

JOB |

Energies

Energy Value Units
SCF Done: -1568.76125342 Eh
Zero-point correction 0.023778 Eh
Thermal correction to Energy 0.031126 Eh
Thermal correction to Enthalpy 0.032070 Eh
Thermal correction to Gibbs Free Energy -0.008835 Eh
Sum of electronic and zero-point Energies -1568.737475 Eh
Sum of electronic and thermal Energies -1568.730127 Eh
Sum of electronic and thermal Enthalpies -1568.729183 Eh
Sum of electronic and thermal Free Energies -1568.770089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8938 -1.5272 0.4555 1.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6295 -53.9858 -55.5553 -4.3440 1.8736 -2.8802

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