GENERAL INFO

Title: 000212216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125516
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: -1606.55840920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6681 0.8779 -1.7870 2.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0596 -122.0661 -114.1034 -7.6546 -1.0299 0.2938

JOB |

Energies

Energy Value Units
SCF Done: -1606.55839079 Eh
Zero-point correction 0.236317 Eh
Thermal correction to Energy 0.255493 Eh
Thermal correction to Enthalpy 0.256437 Eh
Thermal correction to Gibbs Free Energy 0.184236 Eh
Sum of electronic and zero-point Energies -1606.322074 Eh
Sum of electronic and thermal Energies -1606.302898 Eh
Sum of electronic and thermal Enthalpies -1606.301953 Eh
Sum of electronic and thermal Free Energies -1606.374155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6719 1.7067 1.0232 2.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9246 -119.2829 -116.3190 6.5360 -5.3165 3.0111

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