GENERAL INFO

Title: 000169545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102784
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: -1551.31169450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1362 -2.6181 -0.5816 4.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3004 -100.4643 -112.4400 -13.1513 7.3746 4.0119

JOB |

Energies

Energy Value Units
SCF Done: -1551.31167764 Eh
Zero-point correction 0.220193 Eh
Thermal correction to Energy 0.237541 Eh
Thermal correction to Enthalpy 0.238485 Eh
Thermal correction to Gibbs Free Energy 0.170799 Eh
Sum of electronic and zero-point Energies -1551.091484 Eh
Sum of electronic and thermal Energies -1551.074137 Eh
Sum of electronic and thermal Enthalpies -1551.073192 Eh
Sum of electronic and thermal Free Energies -1551.140879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7961 -1.4725 -0.6655 4.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9745 -92.5256 -112.2655 -6.8950 7.8499 1.9220

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