GENERAL INFO

Title: 000212175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl2N2O2
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: -1606.55192865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6896 1.6164 0.6395 1.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2660 -116.6612 -121.0684 -5.0129 9.9592 -1.5424

JOB |

Energies

Energy Value Units
SCF Done: -1606.55196847 Eh
Zero-point correction 0.235496 Eh
Thermal correction to Energy 0.254468 Eh
Thermal correction to Enthalpy 0.255412 Eh
Thermal correction to Gibbs Free Energy 0.184907 Eh
Sum of electronic and zero-point Energies -1606.316473 Eh
Sum of electronic and thermal Energies -1606.297501 Eh
Sum of electronic and thermal Enthalpies -1606.296557 Eh
Sum of electronic and thermal Free Energies -1606.367062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6869 1.6799 -0.4520 1.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9164 -120.4548 -116.9815 2.8488 11.6849 -2.1010

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