GENERAL INFO

Title: 000165144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1086.07006318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1649 -2.6662 -1.1234 3.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6689 -82.0500 -86.1318 9.8992 0.9602 3.4280

JOB |

Energies

Energy Value Units
SCF Done: -1086.07004840 Eh
Zero-point correction 0.132389 Eh
Thermal correction to Energy 0.144781 Eh
Thermal correction to Enthalpy 0.145725 Eh
Thermal correction to Gibbs Free Energy 0.091608 Eh
Sum of electronic and zero-point Energies -1085.937659 Eh
Sum of electronic and thermal Energies -1085.925267 Eh
Sum of electronic and thermal Enthalpies -1085.924323 Eh
Sum of electronic and thermal Free Energies -1085.978440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8343 -3.0051 -0.0095 3.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7756 -77.2873 -87.7616 2.6078 -0.0138 -0.0156

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