GENERAL INFO

Title: 000039851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 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: -1852.49292424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1117 1.4431 0.0000 1.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9374 -88.5274 -94.2683 -7.4183 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1852.49291140 Eh
Zero-point correction 0.078831 Eh
Thermal correction to Energy 0.089839 Eh
Thermal correction to Enthalpy 0.090784 Eh
Thermal correction to Gibbs Free Energy 0.040793 Eh
Sum of electronic and zero-point Energies -1852.414080 Eh
Sum of electronic and thermal Energies -1852.403072 Eh
Sum of electronic and thermal Enthalpies -1852.402128 Eh
Sum of electronic and thermal Free Energies -1852.452118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0220 1.5083 0.0000 1.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0584 -90.1419 -94.2685 9.9319 0.0001 -0.0004

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