GENERAL INFO

Title: 000014356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1551.32734587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8941 1.2413 -0.4593 2.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3788 -123.2945 -107.8306 -8.5014 3.1778 0.1717

JOB |

Energies

Energy Value Units
SCF Done: -1551.32734720 Eh
Zero-point correction 0.223631 Eh
Thermal correction to Energy 0.239870 Eh
Thermal correction to Enthalpy 0.240814 Eh
Thermal correction to Gibbs Free Energy 0.176778 Eh
Sum of electronic and zero-point Energies -1551.103716 Eh
Sum of electronic and thermal Energies -1551.087477 Eh
Sum of electronic and thermal Enthalpies -1551.086533 Eh
Sum of electronic and thermal Free Energies -1551.150569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8826 1.2689 -0.4308 2.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3220 -123.5726 -107.7490 -9.2063 3.2154 0.0038

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