GENERAL INFO

Title: 000018333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 2 N 1 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: -1551.31245623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3601 -0.4341 1.4323 3.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3921 -125.2989 -98.2563 2.2048 2.7643 -6.0728

JOB |

Energies

Energy Value Units
SCF Done: -1551.31245586 Eh
Zero-point correction 0.222339 Eh
Thermal correction to Energy 0.238871 Eh
Thermal correction to Enthalpy 0.239815 Eh
Thermal correction to Gibbs Free Energy 0.175160 Eh
Sum of electronic and zero-point Energies -1551.090116 Eh
Sum of electronic and thermal Energies -1551.073585 Eh
Sum of electronic and thermal Enthalpies -1551.072640 Eh
Sum of electronic and thermal Free Energies -1551.137296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2486 0.1848 -1.7158 3.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4620 -125.5928 -98.5261 -0.9177 -2.4625 -6.2779

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