GENERAL INFO

Title: 000077940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 3 N 1 O 2
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: -1932.16948084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3920 4.0590 -0.7761 6.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1612 -105.7097 -110.1698 4.6124 -0.4086 -0.7674

JOB |

Energies

Energy Value Units
SCF Done: -1932.16947277 Eh
Zero-point correction 0.155090 Eh
Thermal correction to Energy 0.170344 Eh
Thermal correction to Enthalpy 0.171288 Eh
Thermal correction to Gibbs Free Energy 0.108895 Eh
Sum of electronic and zero-point Energies -1932.014383 Eh
Sum of electronic and thermal Energies -1931.999129 Eh
Sum of electronic and thermal Enthalpies -1931.998185 Eh
Sum of electronic and thermal Free Energies -1932.060578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3392 4.1880 -0.0133 6.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1574 -106.2814 -110.2905 7.6825 0.2584 -0.0993

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