GENERAL INFO

Title: 000236482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl2NO5
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: -1696.94885510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4590 -1.7788 -1.2159 2.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9962 -123.9515 -107.7540 6.1862 1.9752 -4.1706

JOB |

Energies

Energy Value Units
SCF Done: -1696.94885144 Eh
Zero-point correction 0.153184 Eh
Thermal correction to Energy 0.169776 Eh
Thermal correction to Enthalpy 0.170720 Eh
Thermal correction to Gibbs Free Energy 0.105531 Eh
Sum of electronic and zero-point Energies -1696.795667 Eh
Sum of electronic and thermal Energies -1696.779075 Eh
Sum of electronic and thermal Enthalpies -1696.778131 Eh
Sum of electronic and thermal Free Energies -1696.843320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4511 -1.7284 1.2892 2.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6565 -124.5083 -108.1553 -5.4705 2.0310 5.1634

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