GENERAL INFO

Title: 000214760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2NO
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: -1476.18884784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8336 -1.8703 -0.5461 2.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2490 -100.8004 -104.4829 -4.8478 2.1602 0.3260

JOB |

Energies

Energy Value Units
SCF Done: -1476.18886720 Eh
Zero-point correction 0.218072 Eh
Thermal correction to Energy 0.233675 Eh
Thermal correction to Enthalpy 0.234619 Eh
Thermal correction to Gibbs Free Energy 0.171229 Eh
Sum of electronic and zero-point Energies -1475.970795 Eh
Sum of electronic and thermal Energies -1475.955193 Eh
Sum of electronic and thermal Enthalpies -1475.954248 Eh
Sum of electronic and thermal Free Energies -1476.017638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9491 -1.7060 0.6687 2.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7283 -100.4526 -103.9125 3.9449 1.8107 -0.2234

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