GENERAL INFO

Title: 000043603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1915.89797900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4288 -0.0982 -1.9695 3.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8569 -110.8158 -112.7163 -14.0289 -2.2985 0.4575

JOB |

Energies

Energy Value Units
SCF Done: -1915.89788878 Eh
Zero-point correction 0.152527 Eh
Thermal correction to Energy 0.166690 Eh
Thermal correction to Enthalpy 0.167634 Eh
Thermal correction to Gibbs Free Energy 0.108316 Eh
Sum of electronic and zero-point Energies -1915.745362 Eh
Sum of electronic and thermal Energies -1915.731199 Eh
Sum of electronic and thermal Enthalpies -1915.730255 Eh
Sum of electronic and thermal Free Energies -1915.789572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2503 1.1935 -1.8161 3.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5000 -107.2088 -112.4473 -13.7864 -2.5191 0.3709

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