GENERAL INFO

Title: 000118421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1436.93198626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4869 2.9798 -1.3075 4.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5323 -103.7329 -99.0958 5.3220 -1.8185 1.7433

JOB |

Energies

Energy Value Units
SCF Done: -1436.93197802 Eh
Zero-point correction 0.188404 Eh
Thermal correction to Energy 0.203021 Eh
Thermal correction to Enthalpy 0.203965 Eh
Thermal correction to Gibbs Free Energy 0.144955 Eh
Sum of electronic and zero-point Energies -1436.743574 Eh
Sum of electronic and thermal Energies -1436.728957 Eh
Sum of electronic and thermal Enthalpies -1436.728013 Eh
Sum of electronic and thermal Free Energies -1436.787023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5201 2.9213 1.3745 4.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6201 -104.2559 -99.3538 -5.9419 -2.2509 -2.1827

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