GENERAL INFO

Title: 000267161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO3
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: -1048.04280568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9397 4.3019 0.1433 7.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7566 -79.8985 -85.1958 -0.1946 1.5320 0.8086

JOB |

Energies

Energy Value Units
SCF Done: -1048.04276633 Eh
Zero-point correction 0.126660 Eh
Thermal correction to Energy 0.138569 Eh
Thermal correction to Enthalpy 0.139513 Eh
Thermal correction to Gibbs Free Energy 0.087447 Eh
Sum of electronic and zero-point Energies -1047.916106 Eh
Sum of electronic and thermal Energies -1047.904198 Eh
Sum of electronic and thermal Enthalpies -1047.903254 Eh
Sum of electronic and thermal Free Energies -1047.955319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9143 4.2422 0.9105 7.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7116 -79.3238 -85.4815 -1.7445 1.7802 0.7959

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