GENERAL INFO

Title: 000233647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO
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: -1436.92889095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4737 -2.6811 0.6418 4.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0737 -93.4818 -98.4996 10.0563 -3.3333 -1.0400

JOB |

Energies

Energy Value Units
SCF Done: -1436.92893478 Eh
Zero-point correction 0.188981 Eh
Thermal correction to Energy 0.203423 Eh
Thermal correction to Enthalpy 0.204367 Eh
Thermal correction to Gibbs Free Energy 0.145714 Eh
Sum of electronic and zero-point Energies -1436.739953 Eh
Sum of electronic and thermal Energies -1436.725512 Eh
Sum of electronic and thermal Enthalpies -1436.724568 Eh
Sum of electronic and thermal Free Energies -1436.783221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4392 2.7992 -0.0257 4.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8404 -93.5532 -98.6394 -11.5899 0.0554 -0.0261

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