GENERAL INFO

Title: 000028843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1802.93590624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4944 -0.3941 0.9325 1.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9813 -95.7400 -97.2204 3.6674 6.5392 -4.2664

JOB |

Energies

Energy Value Units
SCF Done: -1802.93585210 Eh
Zero-point correction 0.156119 Eh
Thermal correction to Energy 0.169004 Eh
Thermal correction to Enthalpy 0.169948 Eh
Thermal correction to Gibbs Free Energy 0.115559 Eh
Sum of electronic and zero-point Energies -1802.779733 Eh
Sum of electronic and thermal Energies -1802.766848 Eh
Sum of electronic and thermal Enthalpies -1802.765904 Eh
Sum of electronic and thermal Free Energies -1802.820293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4982 0.5118 -0.8666 1.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4690 -94.9409 -97.4168 -3.4907 -6.2903 -3.8367

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