GENERAL INFO

Title: 000236739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136160
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: -1436.93879142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1589 -3.6882 -0.0040 3.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9587 -89.7546 -98.0301 -2.1741 0.0305 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1436.93873908 Eh
Zero-point correction 0.189430 Eh
Thermal correction to Energy 0.203051 Eh
Thermal correction to Enthalpy 0.203995 Eh
Thermal correction to Gibbs Free Energy 0.147102 Eh
Sum of electronic and zero-point Energies -1436.749309 Eh
Sum of electronic and thermal Energies -1436.735688 Eh
Sum of electronic and thermal Enthalpies -1436.734744 Eh
Sum of electronic and thermal Free Energies -1436.791637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 3.6916 -0.0009 3.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0860 -89.5756 -98.0292 1.2707 0.0006 0.0023

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