GENERAL INFO

Title: 000225832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134344
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: -1436.93459690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0791 -3.4438 0.7956 3.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8551 -103.4910 -98.9535 0.2780 0.4296 1.2775

JOB |

Energies

Energy Value Units
SCF Done: -1436.93455755 Eh
Zero-point correction 0.188973 Eh
Thermal correction to Energy 0.203377 Eh
Thermal correction to Enthalpy 0.204322 Eh
Thermal correction to Gibbs Free Energy 0.145643 Eh
Sum of electronic and zero-point Energies -1436.745585 Eh
Sum of electronic and thermal Energies -1436.731180 Eh
Sum of electronic and thermal Enthalpies -1436.730236 Eh
Sum of electronic and thermal Free Energies -1436.788914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5867 3.3372 0.0384 3.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7048 -103.7403 -98.6364 2.2657 -0.0621 -0.0573

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