GENERAL INFO

Title: 000083236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1048.07538580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2008 1.7679 -1.0067 2.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9466 -77.6805 -82.7741 -2.0314 -1.8531 -1.5870

JOB |

Energies

Energy Value Units
SCF Done: -1048.07538770 Eh
Zero-point correction 0.128721 Eh
Thermal correction to Energy 0.139642 Eh
Thermal correction to Enthalpy 0.140586 Eh
Thermal correction to Gibbs Free Energy 0.091657 Eh
Sum of electronic and zero-point Energies -1047.946666 Eh
Sum of electronic and thermal Energies -1047.935746 Eh
Sum of electronic and thermal Enthalpies -1047.934802 Eh
Sum of electronic and thermal Free Energies -1047.983731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 1.7895 0.9315 2.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1042 -76.8881 -82.6874 0.1602 -2.1360 1.3076

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