GENERAL INFO

Title: 000218001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl3NO
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: -1935.55863839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8871 1.8606 0.9622 2.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4234 -112.9825 -116.3476 2.0594 -3.1842 5.2662

JOB |

Energies

Energy Value Units
SCF Done: -1935.55857246 Eh
Zero-point correction 0.208097 Eh
Thermal correction to Energy 0.225004 Eh
Thermal correction to Enthalpy 0.225948 Eh
Thermal correction to Gibbs Free Energy 0.160020 Eh
Sum of electronic and zero-point Energies -1935.350476 Eh
Sum of electronic and thermal Energies -1935.333569 Eh
Sum of electronic and thermal Enthalpies -1935.332624 Eh
Sum of electronic and thermal Free Energies -1935.398552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0404 1.9469 0.0312 2.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2443 -109.3988 -120.4183 -1.4450 -4.2901 2.2910

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