GENERAL INFO

Title: 000105725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1088.48264404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6638 -0.9854 0.0564 2.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5936 -89.0221 -88.5081 19.6166 -1.7056 0.1421

JOB |

Energies

Energy Value Units
SCF Done: -1088.48264332 Eh
Zero-point correction 0.177110 Eh
Thermal correction to Energy 0.191083 Eh
Thermal correction to Enthalpy 0.192027 Eh
Thermal correction to Gibbs Free Energy 0.135246 Eh
Sum of electronic and zero-point Energies -1088.305533 Eh
Sum of electronic and thermal Energies -1088.291560 Eh
Sum of electronic and thermal Enthalpies -1088.290616 Eh
Sum of electronic and thermal Free Energies -1088.347397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7233 0.8096 0.0029 2.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6128 -86.8025 -88.4942 20.0641 -0.0467 -0.0452

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