GENERAL INFO

Title: 000080785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1049.21639733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9457 4.3433 3.3536 5.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0542 -83.3609 -82.4604 -5.6493 3.5478 0.5943

JOB |

Energies

Energy Value Units
SCF Done: -1049.21643325 Eh
Zero-point correction 0.149338 Eh
Thermal correction to Energy 0.161118 Eh
Thermal correction to Enthalpy 0.162062 Eh
Thermal correction to Gibbs Free Energy 0.109919 Eh
Sum of electronic and zero-point Energies -1049.067096 Eh
Sum of electronic and thermal Energies -1049.055315 Eh
Sum of electronic and thermal Enthalpies -1049.054371 Eh
Sum of electronic and thermal Free Energies -1049.106514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4307 -4.2820 3.5329 5.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2056 -84.0226 -81.8953 -7.4756 -1.7332 -0.3100

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