GENERAL INFO

Title: 000170476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 N 1 O 1
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: -1398.85324821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5106 4.9668 -1.1837 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0243 -84.5522 -93.2822 1.0170 -0.9964 -2.9126

JOB |

Energies

Energy Value Units
SCF Done: -1398.85326378 Eh
Zero-point correction 0.182725 Eh
Thermal correction to Energy 0.196787 Eh
Thermal correction to Enthalpy 0.197731 Eh
Thermal correction to Gibbs Free Energy 0.141624 Eh
Sum of electronic and zero-point Energies -1398.670539 Eh
Sum of electronic and thermal Energies -1398.656477 Eh
Sum of electronic and thermal Enthalpies -1398.655532 Eh
Sum of electronic and thermal Free Energies -1398.711640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3373 -5.1496 -0.2123 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4935 -81.4593 -94.0458 2.5905 -0.1123 1.3881

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