GENERAL INFO

Title: 000280729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClNO
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: -973.927680361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7237 -2.7295 -0.0408 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8478 -71.5178 -83.5031 9.9172 0.5801 0.0909

JOB |

Energies

Energy Value Units
SCF Done: -973.927635270 Eh
Zero-point correction 0.131873 Eh
Thermal correction to Energy 0.142178 Eh
Thermal correction to Enthalpy 0.143122 Eh
Thermal correction to Gibbs Free Energy 0.095185 Eh
Sum of electronic and zero-point Energies -973.795763 Eh
Sum of electronic and thermal Energies -973.785457 Eh
Sum of electronic and thermal Enthalpies -973.784513 Eh
Sum of electronic and thermal Free Energies -973.832450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4064 2.7943 -0.0012 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0601 -69.1096 -83.4882 -6.1942 -0.0052 0.0001

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