GENERAL INFO

Title: 000282759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9Cl2NO5
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: -1622.17231817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9941 2.0553 -1.4527 3.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4512 -90.6784 -116.3290 2.2219 -6.1629 2.6536

JOB |

Energies

Energy Value Units
SCF Done: -1622.17232750 Eh
Zero-point correction 0.165419 Eh
Thermal correction to Energy 0.181988 Eh
Thermal correction to Enthalpy 0.182933 Eh
Thermal correction to Gibbs Free Energy 0.116248 Eh
Sum of electronic and zero-point Energies -1622.006909 Eh
Sum of electronic and thermal Energies -1621.990339 Eh
Sum of electronic and thermal Enthalpies -1621.989395 Eh
Sum of electronic and thermal Free Energies -1622.056080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6457 2.0790 -1.8107 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0306 -90.5070 -113.3258 4.1536 -10.0067 3.2947

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