GENERAL INFO

Title: 000047315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 N 1 O 4
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: -1659.85173966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4810 0.0007 1.3026 6.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3698 -111.7166 -113.5932 -0.0017 -2.3904 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1659.85173293 Eh
Zero-point correction 0.153019 Eh
Thermal correction to Energy 0.168926 Eh
Thermal correction to Enthalpy 0.169870 Eh
Thermal correction to Gibbs Free Energy 0.107783 Eh
Sum of electronic and zero-point Energies -1659.698714 Eh
Sum of electronic and thermal Energies -1659.682807 Eh
Sum of electronic and thermal Enthalpies -1659.681863 Eh
Sum of electronic and thermal Free Energies -1659.743950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4632 0.0002 -1.3882 6.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3024 -111.7169 -113.7401 0.0000 2.5727 0.0003

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