GENERAL INFO

Title: 000220738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO5
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: -1351.73339556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2689 1.3332 -0.2649 3.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3387 -126.5192 -112.9880 -24.0226 4.3713 1.9751

JOB |

Energies

Energy Value Units
SCF Done: -1351.73342358 Eh
Zero-point correction 0.180237 Eh
Thermal correction to Energy 0.197343 Eh
Thermal correction to Enthalpy 0.198287 Eh
Thermal correction to Gibbs Free Energy 0.133507 Eh
Sum of electronic and zero-point Energies -1351.553187 Eh
Sum of electronic and thermal Energies -1351.536080 Eh
Sum of electronic and thermal Enthalpies -1351.535136 Eh
Sum of electronic and thermal Free Energies -1351.599916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1901 -1.5351 0.0035 3.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9692 -123.7472 -112.7232 24.2675 0.0241 0.0019

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