GENERAL INFO

Title: 000251791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Cl2N2O3
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: -1684.13721025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5763 4.5580 0.1861 4.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1941 -135.4501 -123.0948 -14.5295 4.0268 -4.9498

JOB |

Energies

Energy Value Units
SCF Done: -1684.13721218 Eh
Zero-point correction 0.286075 Eh
Thermal correction to Energy 0.307585 Eh
Thermal correction to Enthalpy 0.308529 Eh
Thermal correction to Gibbs Free Energy 0.229038 Eh
Sum of electronic and zero-point Energies -1683.851138 Eh
Sum of electronic and thermal Energies -1683.829627 Eh
Sum of electronic and thermal Enthalpies -1683.828683 Eh
Sum of electronic and thermal Free Energies -1683.908175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 4.2429 1.7715 4.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0759 -142.3686 -119.9755 12.1946 10.3443 -2.4478

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