GENERAL INFO

Title: 000143464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77918
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: -1803.15885189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7742 -0.8128 -0.0998 3.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9701 -97.9952 -91.5456 0.3487 0.0437 -0.8483

JOB |

Energies

Energy Value Units
SCF Done: -1803.15876533 Eh
Zero-point correction 0.170161 Eh
Thermal correction to Energy 0.184233 Eh
Thermal correction to Enthalpy 0.185177 Eh
Thermal correction to Gibbs Free Energy 0.127157 Eh
Sum of electronic and zero-point Energies -1802.988604 Eh
Sum of electronic and thermal Energies -1802.974532 Eh
Sum of electronic and thermal Enthalpies -1802.973588 Eh
Sum of electronic and thermal Free Energies -1803.031608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7421 -0.9543 0.0096 3.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1469 -98.3145 -91.4389 0.1334 0.0118 0.1512

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