GENERAL INFO

Title: 000181506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 N 1 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: -1088.34650591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0333 0.9440 0.7995 1.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7903 -102.4083 -95.9873 5.5375 -0.8640 9.2264

JOB |

Energies

Energy Value Units
SCF Done: -1088.34649183 Eh
Zero-point correction 0.163305 Eh
Thermal correction to Energy 0.176202 Eh
Thermal correction to Enthalpy 0.177146 Eh
Thermal correction to Gibbs Free Energy 0.122533 Eh
Sum of electronic and zero-point Energies -1088.183186 Eh
Sum of electronic and thermal Energies -1088.170290 Eh
Sum of electronic and thermal Enthalpies -1088.169346 Eh
Sum of electronic and thermal Free Energies -1088.223958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0906 -1.0625 0.5282 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0946 -96.8930 -100.6263 6.1032 1.9422 -9.8883

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