GENERAL INFO

Title: 000269538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2NO
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: -1476.13616559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1290 -1.9031 1.0662 2.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9217 -106.0973 -106.5460 10.6519 -5.1472 2.1070

JOB |

Energies

Energy Value Units
SCF Done: -1476.13617677 Eh
Zero-point correction 0.214832 Eh
Thermal correction to Energy 0.230717 Eh
Thermal correction to Enthalpy 0.231661 Eh
Thermal correction to Gibbs Free Energy 0.169322 Eh
Sum of electronic and zero-point Energies -1475.921345 Eh
Sum of electronic and thermal Energies -1475.905460 Eh
Sum of electronic and thermal Enthalpies -1475.904515 Eh
Sum of electronic and thermal Free Energies -1475.966854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1254 2.1597 0.3073 2.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8383 -108.1738 -105.0594 12.5527 1.0000 -1.6176

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