GENERAL INFO

Title: 000026864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 2 O 2
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: -1143.65227640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8999 -2.4251 0.0016 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5847 -92.9396 -91.5227 -6.8653 0.0235 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1143.65227382 Eh
Zero-point correction 0.179872 Eh
Thermal correction to Energy 0.193694 Eh
Thermal correction to Enthalpy 0.194638 Eh
Thermal correction to Gibbs Free Energy 0.137241 Eh
Sum of electronic and zero-point Energies -1143.472402 Eh
Sum of electronic and thermal Energies -1143.458580 Eh
Sum of electronic and thermal Enthalpies -1143.457636 Eh
Sum of electronic and thermal Free Energies -1143.515033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9802 -2.3938 0.0038 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3426 -92.0261 -91.5227 4.9157 0.0067 0.0108

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