GENERAL INFO

Title: 000228348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO
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: -975.127100947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4765 0.8650 0.0001 2.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6764 -87.4175 -85.4549 -5.9000 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -975.127105319 Eh
Zero-point correction 0.154695 Eh
Thermal correction to Energy 0.165536 Eh
Thermal correction to Enthalpy 0.166480 Eh
Thermal correction to Gibbs Free Energy 0.117662 Eh
Sum of electronic and zero-point Energies -974.972410 Eh
Sum of electronic and thermal Energies -974.961569 Eh
Sum of electronic and thermal Enthalpies -974.960625 Eh
Sum of electronic and thermal Free Energies -975.009443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5749 0.5017 0.0001 2.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0592 -88.2555 -85.4550 -2.4601 -0.0002 -0.0004

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