GENERAL INFO

Title: 000267869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2N2O3
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: -1680.57253535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8893 -3.0353 -0.0288 6.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0127 -118.7890 -122.0700 -9.6696 4.7066 -1.1639

JOB |

Energies

Energy Value Units
SCF Done: -1680.57262058 Eh
Zero-point correction 0.219360 Eh
Thermal correction to Energy 0.237296 Eh
Thermal correction to Enthalpy 0.238240 Eh
Thermal correction to Gibbs Free Energy 0.170839 Eh
Sum of electronic and zero-point Energies -1680.353260 Eh
Sum of electronic and thermal Energies -1680.335325 Eh
Sum of electronic and thermal Enthalpies -1680.334381 Eh
Sum of electronic and thermal Free Energies -1680.401781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2564 -2.1656 -0.2543 6.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7948 -119.8594 -122.2430 -10.0857 3.1658 0.0620

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