GENERAL INFO

Title: 000197964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 2 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: -1068.52367179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4402 -1.8572 -0.7269 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2394 -82.9852 -96.7251 -21.0034 -1.8149 -1.1390

JOB |

Energies

Energy Value Units
SCF Done: -1068.52366737 Eh
Zero-point correction 0.180353 Eh
Thermal correction to Energy 0.192213 Eh
Thermal correction to Enthalpy 0.193157 Eh
Thermal correction to Gibbs Free Energy 0.142093 Eh
Sum of electronic and zero-point Energies -1068.343314 Eh
Sum of electronic and thermal Energies -1068.331454 Eh
Sum of electronic and thermal Enthalpies -1068.330510 Eh
Sum of electronic and thermal Free Energies -1068.381575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3337 -1.9336 0.7327 2.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7330 -81.0070 -96.7653 20.1370 -2.3188 1.1173

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