GENERAL INFO

Title: 000247655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO3
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: -1125.44600289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4734 -0.6191 -0.0002 0.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2470 -96.9525 -96.5869 -5.9331 -0.0032 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1125.44600413 Eh
Zero-point correction 0.161867 Eh
Thermal correction to Energy 0.175714 Eh
Thermal correction to Enthalpy 0.176658 Eh
Thermal correction to Gibbs Free Energy 0.119200 Eh
Sum of electronic and zero-point Energies -1125.284137 Eh
Sum of electronic and thermal Energies -1125.270290 Eh
Sum of electronic and thermal Enthalpies -1125.269346 Eh
Sum of electronic and thermal Free Energies -1125.326804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4360 -0.6462 0.0000 0.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7395 -96.4027 -96.5868 -6.6509 -0.0023 0.0000

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