GENERAL INFO

Title: 000258485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10ClNO6
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: -1618.35474344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8327 8.7913 -0.3824 11.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5089 -151.1928 -153.1920 20.7760 3.4517 2.9872

JOB |

Energies

Energy Value Units
SCF Done: -1618.35474240 Eh
Zero-point correction 0.236935 Eh
Thermal correction to Energy 0.257905 Eh
Thermal correction to Enthalpy 0.258849 Eh
Thermal correction to Gibbs Free Energy 0.186404 Eh
Sum of electronic and zero-point Energies -1618.117807 Eh
Sum of electronic and thermal Energies -1618.096838 Eh
Sum of electronic and thermal Enthalpies -1618.095894 Eh
Sum of electronic and thermal Free Energies -1618.168338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1399 8.5139 -0.2058 11.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4457 -147.5082 -153.5723 -17.9271 0.8899 -1.8997

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