GENERAL INFO

Title: 000057492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1125.46106585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3175 2.4691 1.1468 3.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0197 -94.3188 -95.0317 3.1527 6.4704 2.8341

JOB |

Energies

Energy Value Units
SCF Done: -1125.46101617 Eh
Zero-point correction 0.162286 Eh
Thermal correction to Energy 0.175909 Eh
Thermal correction to Enthalpy 0.176853 Eh
Thermal correction to Gibbs Free Energy 0.119675 Eh
Sum of electronic and zero-point Energies -1125.298730 Eh
Sum of electronic and thermal Energies -1125.285107 Eh
Sum of electronic and thermal Enthalpies -1125.284163 Eh
Sum of electronic and thermal Free Energies -1125.341341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 -2.5796 1.3805 3.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8952 -95.5270 -94.4826 1.4396 -7.7684 -1.0952

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