GENERAL INFO

Title: 000121110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1590.55971531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2019 1.1102 -1.5740 1.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4384 -119.5259 -111.8651 4.9649 -5.8359 -10.9288

JOB |

Energies

Energy Value Units
SCF Done: -1590.55969301 Eh
Zero-point correction 0.249310 Eh
Thermal correction to Energy 0.267432 Eh
Thermal correction to Enthalpy 0.268376 Eh
Thermal correction to Gibbs Free Energy 0.199001 Eh
Sum of electronic and zero-point Energies -1590.310383 Eh
Sum of electronic and thermal Energies -1590.292261 Eh
Sum of electronic and thermal Enthalpies -1590.291317 Eh
Sum of electronic and thermal Free Energies -1590.360692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1952 -1.1942 -1.5119 1.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2271 -118.4483 -112.5930 5.4830 6.7685 11.4267

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