GENERAL INFO

Title: 000094511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 3
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: -1873.54595567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3951 1.5407 -0.1361 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7991 -103.4765 -94.8745 10.3643 -1.0375 -0.1474

JOB |

Energies

Energy Value Units
SCF Done: -1873.54597638 Eh
Zero-point correction 0.087226 Eh
Thermal correction to Energy 0.099221 Eh
Thermal correction to Enthalpy 0.100165 Eh
Thermal correction to Gibbs Free Energy 0.047231 Eh
Sum of electronic and zero-point Energies -1873.458750 Eh
Sum of electronic and thermal Energies -1873.446755 Eh
Sum of electronic and thermal Enthalpies -1873.445811 Eh
Sum of electronic and thermal Free Energies -1873.498745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1743 1.7208 -0.0073 2.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7610 -79.0812 -94.9350 -5.3725 -0.0243 -0.0297

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