GENERAL INFO

Title: 000278165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO6
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: -1390.05186549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1603 0.6991 -1.0773 4.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0277 -107.5402 -116.4542 -7.9689 8.8849 6.8426

JOB |

Energies

Energy Value Units
SCF Done: -1390.05181001 Eh
Zero-point correction 0.198406 Eh
Thermal correction to Energy 0.217813 Eh
Thermal correction to Enthalpy 0.218758 Eh
Thermal correction to Gibbs Free Energy 0.146323 Eh
Sum of electronic and zero-point Energies -1389.853404 Eh
Sum of electronic and thermal Energies -1389.833997 Eh
Sum of electronic and thermal Enthalpies -1389.833052 Eh
Sum of electronic and thermal Free Energies -1389.905487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0695 -1.4200 0.6106 4.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3815 -111.4814 -111.8320 6.8587 -7.2448 8.0731

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