GENERAL INFO

Title: 000152181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 3 N 1 O 3
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: -2198.73888681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6817 -1.9627 1.6616 3.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5244 -146.8214 -140.0485 13.2089 -7.3851 -2.7033

JOB |

Energies

Energy Value Units
SCF Done: -2198.73886759 Eh
Zero-point correction 0.207538 Eh
Thermal correction to Energy 0.227994 Eh
Thermal correction to Enthalpy 0.228939 Eh
Thermal correction to Gibbs Free Energy 0.154593 Eh
Sum of electronic and zero-point Energies -2198.531330 Eh
Sum of electronic and thermal Energies -2198.510873 Eh
Sum of electronic and thermal Enthalpies -2198.509929 Eh
Sum of electronic and thermal Free Energies -2198.584274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7193 2.5040 0.4682 3.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4618 -140.4261 -146.8467 -14.9258 -5.6910 -2.7669

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