GENERAL INFO

Title: 000096077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1803.15976674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7701 0.3655 -0.0132 3.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6780 -98.1422 -90.8072 1.8425 -0.0245 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1803.15973414 Eh
Zero-point correction 0.170287 Eh
Thermal correction to Energy 0.184530 Eh
Thermal correction to Enthalpy 0.185474 Eh
Thermal correction to Gibbs Free Energy 0.126232 Eh
Sum of electronic and zero-point Energies -1802.989447 Eh
Sum of electronic and thermal Energies -1802.975204 Eh
Sum of electronic and thermal Enthalpies -1802.974260 Eh
Sum of electronic and thermal Free Energies -1803.033502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7564 -0.4868 -0.0022 3.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6866 -98.4017 -90.8070 1.9393 -0.0064 0.0036

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