GENERAL INFO

Title: 000072933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 O 3
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: -1008.77806093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6508 4.1808 0.0661 4.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1438 -79.4230 -74.4528 0.6401 0.7463 -0.6071

JOB |

Energies

Energy Value Units
SCF Done: -1008.77804715 Eh
Zero-point correction 0.099056 Eh
Thermal correction to Energy 0.109402 Eh
Thermal correction to Enthalpy 0.110346 Eh
Thermal correction to Gibbs Free Energy 0.061804 Eh
Sum of electronic and zero-point Energies -1008.678991 Eh
Sum of electronic and thermal Energies -1008.668645 Eh
Sum of electronic and thermal Enthalpies -1008.667701 Eh
Sum of electronic and thermal Free Energies -1008.716243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2683 -3.7185 -0.0047 4.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5519 -80.4697 -74.3660 0.7193 -0.0216 0.0296

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