GENERAL INFO

Title: 000233646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138583
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: -1436.92744341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6064 -2.7514 0.0041 4.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2410 -93.5355 -98.4926 -9.9814 0.0288 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1436.92744513 Eh
Zero-point correction 0.188897 Eh
Thermal correction to Energy 0.202545 Eh
Thermal correction to Enthalpy 0.203489 Eh
Thermal correction to Gibbs Free Energy 0.146991 Eh
Sum of electronic and zero-point Energies -1436.738548 Eh
Sum of electronic and thermal Energies -1436.724901 Eh
Sum of electronic and thermal Enthalpies -1436.723956 Eh
Sum of electronic and thermal Free Energies -1436.780454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5742 2.7931 0.0010 4.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7972 -93.8443 -98.4925 10.9452 0.0004 0.0118

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