GENERAL INFO

Title: 000036777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 2 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: -1476.13998877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4878 1.2534 -0.7506 4.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3982 -108.4983 -101.7632 -0.1377 -0.8659 -3.1210

JOB |

Energies

Energy Value Units
SCF Done: -1476.13998577 Eh
Zero-point correction 0.218056 Eh
Thermal correction to Energy 0.233108 Eh
Thermal correction to Enthalpy 0.234052 Eh
Thermal correction to Gibbs Free Energy 0.173839 Eh
Sum of electronic and zero-point Energies -1475.921930 Eh
Sum of electronic and thermal Energies -1475.906878 Eh
Sum of electronic and thermal Enthalpies -1475.905934 Eh
Sum of electronic and thermal Free Energies -1475.966147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5392 -1.1043 0.6713 4.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2863 -109.5637 -100.6005 -0.4318 1.0535 -0.9915

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