GENERAL INFO

Title: 000077046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1728.02974401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2955 -1.0282 0.2974 2.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9395 -85.2952 -87.5318 -0.1352 -2.1583 3.0527

JOB |

Energies

Energy Value Units
SCF Done: -1728.02972407 Eh
Zero-point correction 0.169669 Eh
Thermal correction to Energy 0.181518 Eh
Thermal correction to Enthalpy 0.182462 Eh
Thermal correction to Gibbs Free Energy 0.131927 Eh
Sum of electronic and zero-point Energies -1727.860055 Eh
Sum of electronic and thermal Energies -1727.848207 Eh
Sum of electronic and thermal Enthalpies -1727.847262 Eh
Sum of electronic and thermal Free Energies -1727.897797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2855 -1.0252 0.3740 2.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6278 -85.1547 -87.6474 0.3708 -2.1552 3.0492

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