GENERAL INFO

Title: 000150975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 2 N 1 O 2
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: -1512.02513967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3229 0.0589 -1.1406 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3449 -111.7639 -101.8560 -1.0448 -11.3391 -1.5491

JOB |

Energies

Energy Value Units
SCF Done: -1512.02512246 Eh
Zero-point correction 0.193997 Eh
Thermal correction to Energy 0.208940 Eh
Thermal correction to Enthalpy 0.209884 Eh
Thermal correction to Gibbs Free Energy 0.149502 Eh
Sum of electronic and zero-point Energies -1511.831126 Eh
Sum of electronic and thermal Energies -1511.816183 Eh
Sum of electronic and thermal Enthalpies -1511.815239 Eh
Sum of electronic and thermal Free Energies -1511.875620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3068 -0.5364 -1.0292 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5875 -106.1560 -106.5290 -8.7690 -7.9867 5.0322

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