GENERAL INFO

Title: 000007437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4414
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: -1048.03588214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 6.6583 0.0067 6.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2079 -80.6759 -80.5113 -3.3154 -0.0007 -0.0288

JOB |

Energies

Energy Value Units
SCF Done: -1048.03590724 Eh
Zero-point correction 0.127489 Eh
Thermal correction to Energy 0.139083 Eh
Thermal correction to Enthalpy 0.140027 Eh
Thermal correction to Gibbs Free Energy 0.087758 Eh
Sum of electronic and zero-point Energies -1047.908418 Eh
Sum of electronic and thermal Energies -1047.896824 Eh
Sum of electronic and thermal Enthalpies -1047.895880 Eh
Sum of electronic and thermal Free Energies -1047.948149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1197 6.6943 0.0140 6.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4258 -79.7767 -80.5114 0.4420 0.0280 -0.0128

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