GENERAL INFO

Title: 000077219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1763.90870281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7086 -0.2855 0.0075 3.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4905 -91.5778 -84.4310 2.2382 -0.0090 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1763.90867970 Eh
Zero-point correction 0.142447 Eh
Thermal correction to Energy 0.155257 Eh
Thermal correction to Enthalpy 0.156201 Eh
Thermal correction to Gibbs Free Energy 0.100924 Eh
Sum of electronic and zero-point Energies -1763.766233 Eh
Sum of electronic and thermal Energies -1763.753423 Eh
Sum of electronic and thermal Enthalpies -1763.752479 Eh
Sum of electronic and thermal Free Energies -1763.807756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6984 -0.3958 -0.0008 3.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0332 -91.8380 -84.4310 -2.3874 0.0005 0.0064

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