GENERAL INFO

Title: 000140855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 1
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: -935.856777053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2321 5.5086 -0.0069 6.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7099 -72.5390 -76.4451 -3.7559 0.0623 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -935.856804010 Eh
Zero-point correction 0.124065 Eh
Thermal correction to Energy 0.134928 Eh
Thermal correction to Enthalpy 0.135872 Eh
Thermal correction to Gibbs Free Energy 0.085880 Eh
Sum of electronic and zero-point Energies -935.732739 Eh
Sum of electronic and thermal Energies -935.721876 Eh
Sum of electronic and thermal Enthalpies -935.720932 Eh
Sum of electronic and thermal Free Energies -935.770924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 5.9039 0.0061 6.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7921 -72.0503 -76.4445 8.4198 0.0341 -0.0093

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