GENERAL INFO

Title: 000181419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1163.46200470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8679 -1.6318 1.5796 2.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9516 -107.7335 -100.4759 -5.8133 -13.5595 8.3403

JOB |

Energies

Energy Value Units
SCF Done: -1163.46201565 Eh
Zero-point correction 0.167422 Eh
Thermal correction to Energy 0.181026 Eh
Thermal correction to Enthalpy 0.181970 Eh
Thermal correction to Gibbs Free Energy 0.125585 Eh
Sum of electronic and zero-point Energies -1163.294594 Eh
Sum of electronic and thermal Energies -1163.280990 Eh
Sum of electronic and thermal Enthalpies -1163.280046 Eh
Sum of electronic and thermal Free Energies -1163.336431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9816 1.2770 -1.7573 2.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5301 -104.1846 -101.2571 8.1119 12.6829 10.3395

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