GENERAL INFO

Title: 000240734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO3
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: -1049.21767746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9456 -3.4628 -0.3661 7.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8086 -82.7437 -84.0426 -1.5488 -1.2050 1.5211

JOB |

Energies

Energy Value Units
SCF Done: -1049.21768094 Eh
Zero-point correction 0.149410 Eh
Thermal correction to Energy 0.161883 Eh
Thermal correction to Enthalpy 0.162827 Eh
Thermal correction to Gibbs Free Energy 0.109338 Eh
Sum of electronic and zero-point Energies -1049.068271 Eh
Sum of electronic and thermal Energies -1049.055798 Eh
Sum of electronic and thermal Enthalpies -1049.054854 Eh
Sum of electronic and thermal Free Energies -1049.108343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5442 -4.1871 -0.0483 7.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9936 -84.1582 -83.7757 -1.2138 -1.7293 1.3673

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