GENERAL INFO

Title: 000246264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl3NO2
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: -1858.48193550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1094 -1.7999 5.3583 5.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2702 -100.7301 -101.5479 2.0294 6.1671 1.2030

JOB |

Energies

Energy Value Units
SCF Done: -1858.48194958 Eh
Zero-point correction 0.187279 Eh
Thermal correction to Energy 0.203366 Eh
Thermal correction to Enthalpy 0.204310 Eh
Thermal correction to Gibbs Free Energy 0.142399 Eh
Sum of electronic and zero-point Energies -1858.294670 Eh
Sum of electronic and thermal Energies -1858.278584 Eh
Sum of electronic and thermal Enthalpies -1858.277640 Eh
Sum of electronic and thermal Free Energies -1858.339550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0573 -1.1757 5.5298 5.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0986 -98.8573 -103.2458 5.7587 -6.2633 -0.3927

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