GENERAL INFO

Title: 000255506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl2NO4
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: -1697.90882441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0387 -0.9599 1.5052 3.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2947 -143.8042 -115.6401 4.5843 -6.5645 6.6079

JOB |

Energies

Energy Value Units
SCF Done: -1697.90886174 Eh
Zero-point correction 0.162005 Eh
Thermal correction to Energy 0.178053 Eh
Thermal correction to Enthalpy 0.178997 Eh
Thermal correction to Gibbs Free Energy 0.115852 Eh
Sum of electronic and zero-point Energies -1697.746857 Eh
Sum of electronic and thermal Energies -1697.730809 Eh
Sum of electronic and thermal Enthalpies -1697.729865 Eh
Sum of electronic and thermal Free Energies -1697.793010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9891 1.5754 1.0026 3.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6726 -142.5040 -115.2879 12.2282 4.1835 -0.3424

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