GENERAL INFO

Title: 000198962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119094
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: -1590.54567404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3387 3.0699 2.1654 3.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5284 -127.8014 -116.7772 7.8775 2.2743 -5.9966

JOB |

Energies

Energy Value Units
SCF Done: -1590.54567229 Eh
Zero-point correction 0.248835 Eh
Thermal correction to Energy 0.267326 Eh
Thermal correction to Enthalpy 0.268270 Eh
Thermal correction to Gibbs Free Energy 0.197630 Eh
Sum of electronic and zero-point Energies -1590.296837 Eh
Sum of electronic and thermal Energies -1590.278346 Eh
Sum of electronic and thermal Enthalpies -1590.277402 Eh
Sum of electronic and thermal Free Energies -1590.348043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0332 2.7989 1.9848 3.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7600 -123.1729 -116.3038 10.4153 2.3514 -4.4651

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