GENERAL INFO

Title: 000020570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 3 N 2
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: -2029.84864671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0219 5.4059 -0.5148 5.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6538 -136.5717 -120.5007 0.6831 -3.2331 -3.0614

JOB |

Energies

Energy Value Units
SCF Done: -2029.84860795 Eh
Zero-point correction 0.237417 Eh
Thermal correction to Energy 0.256200 Eh
Thermal correction to Enthalpy 0.257144 Eh
Thermal correction to Gibbs Free Energy 0.189350 Eh
Sum of electronic and zero-point Energies -2029.611191 Eh
Sum of electronic and thermal Energies -2029.592408 Eh
Sum of electronic and thermal Enthalpies -2029.591464 Eh
Sum of electronic and thermal Free Energies -2029.659258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2306 -5.4212 -0.2094 5.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5081 -130.0750 -121.6736 0.0640 2.8425 -4.6430

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