GENERAL INFO

Title: 000183713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 3 N 2 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: -2104.93371910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7396 -1.8219 -4.3016 5.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3382 -142.9427 -141.0833 -2.4944 9.3820 4.0752

JOB |

Energies

Energy Value Units
SCF Done: -2104.93372659 Eh
Zero-point correction 0.239312 Eh
Thermal correction to Energy 0.258656 Eh
Thermal correction to Enthalpy 0.259601 Eh
Thermal correction to Gibbs Free Energy 0.189337 Eh
Sum of electronic and zero-point Energies -2104.694414 Eh
Sum of electronic and thermal Energies -2104.675070 Eh
Sum of electronic and thermal Enthalpies -2104.674126 Eh
Sum of electronic and thermal Free Energies -2104.744390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5253 -3.5112 -3.3240 5.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4336 -139.2775 -141.9817 0.9902 10.0952 4.8258

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