GENERAL INFO

Title: 000190386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 3 N 1 O 1
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: -2049.70199553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5511 -1.9031 -1.3844 5.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8523 -123.3700 -131.2472 -6.3473 -2.5521 -3.9104

JOB |

Energies

Energy Value Units
SCF Done: -2049.70195551 Eh
Zero-point correction 0.224940 Eh
Thermal correction to Energy 0.242963 Eh
Thermal correction to Enthalpy 0.243907 Eh
Thermal correction to Gibbs Free Energy 0.177422 Eh
Sum of electronic and zero-point Energies -2049.477016 Eh
Sum of electronic and thermal Energies -2049.458992 Eh
Sum of electronic and thermal Enthalpies -2049.458048 Eh
Sum of electronic and thermal Free Energies -2049.524533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8882 1.2481 0.8930 5.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8589 -129.9263 -122.3544 -2.8510 -3.3746 2.8329

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