GENERAL INFO

Title: 000187653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 2 O 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: -1147.24474095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3935 -1.5133 -1.4723 4.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6366 -101.4332 -103.6378 -11.1418 -7.6916 0.4952

JOB |

Energies

Energy Value Units
SCF Done: -1147.24466872 Eh
Zero-point correction 0.246464 Eh
Thermal correction to Energy 0.263804 Eh
Thermal correction to Enthalpy 0.264748 Eh
Thermal correction to Gibbs Free Energy 0.199054 Eh
Sum of electronic and zero-point Energies -1146.998205 Eh
Sum of electronic and thermal Energies -1146.980865 Eh
Sum of electronic and thermal Enthalpies -1146.979921 Eh
Sum of electronic and thermal Free Energies -1147.045615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3350 1.8381 1.2629 4.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5581 -101.1632 -103.6414 12.4879 6.3560 0.2309

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