GENERAL INFO

Title: 000092186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 O 6
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: -1369.29725582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8566 1.1377 2.9080 4.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6411 -107.2931 -111.1892 -14.7646 -9.2073 8.1482

JOB |

Energies

Energy Value Units
SCF Done: -1369.29730955 Eh
Zero-point correction 0.209368 Eh
Thermal correction to Energy 0.226145 Eh
Thermal correction to Enthalpy 0.227089 Eh
Thermal correction to Gibbs Free Energy 0.164412 Eh
Sum of electronic and zero-point Energies -1369.087941 Eh
Sum of electronic and thermal Energies -1369.071165 Eh
Sum of electronic and thermal Enthalpies -1369.070220 Eh
Sum of electronic and thermal Free Energies -1369.132897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4951 1.5645 3.0392 4.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0848 -104.6289 -109.2503 -4.1318 -8.1204 10.2822

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