GENERAL INFO

Title: 000262347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO6
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: -1350.74188542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4836 -1.2096 -1.3898 6.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7389 -113.7593 -116.4493 -3.9995 -7.8628 -1.2650

JOB |

Energies

Energy Value Units
SCF Done: -1350.74196184 Eh
Zero-point correction 0.169223 Eh
Thermal correction to Energy 0.187652 Eh
Thermal correction to Enthalpy 0.188596 Eh
Thermal correction to Gibbs Free Energy 0.121015 Eh
Sum of electronic and zero-point Energies -1350.572739 Eh
Sum of electronic and thermal Energies -1350.554310 Eh
Sum of electronic and thermal Enthalpies -1350.553366 Eh
Sum of electronic and thermal Free Energies -1350.620946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4345 -1.7592 -0.9631 6.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0225 -113.1695 -116.5574 -6.2508 -6.1552 -1.4557

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