GENERAL INFO

Title: 000111414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 2 N 2 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: -1607.76321490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8603 -0.4007 -0.0082 0.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7397 -123.9801 -115.4530 1.1619 15.0771 -8.4871

JOB |

Energies

Energy Value Units
SCF Done: -1607.76327113 Eh
Zero-point correction 0.260722 Eh
Thermal correction to Energy 0.279058 Eh
Thermal correction to Enthalpy 0.280002 Eh
Thermal correction to Gibbs Free Energy 0.209932 Eh
Sum of electronic and zero-point Energies -1607.502549 Eh
Sum of electronic and thermal Energies -1607.484213 Eh
Sum of electronic and thermal Enthalpies -1607.483269 Eh
Sum of electronic and thermal Free Energies -1607.553339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9007 0.2593 0.1451 0.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3487 -123.9616 -109.9942 4.8145 -15.6703 4.7840

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