GENERAL INFO

Title: 000144968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 3 N 1 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: -1856.98798751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7764 -2.0086 0.0025 5.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5313 -101.2410 -95.9047 -2.4614 0.0011 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1856.98795565 Eh
Zero-point correction 0.149977 Eh
Thermal correction to Energy 0.163171 Eh
Thermal correction to Enthalpy 0.164115 Eh
Thermal correction to Gibbs Free Energy 0.107394 Eh
Sum of electronic and zero-point Energies -1856.837979 Eh
Sum of electronic and thermal Energies -1856.824784 Eh
Sum of electronic and thermal Enthalpies -1856.823840 Eh
Sum of electronic and thermal Free Energies -1856.880562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8684 1.7748 -0.0112 5.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2990 -100.3807 -95.9048 0.0876 0.0022 0.0297

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