GENERAL INFO

Title: 000029510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 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: -897.830399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1935 -1.7755 -0.0002 2.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0733 -68.7741 -72.0520 -2.9276 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -897.830406098 Eh
Zero-point correction 0.120252 Eh
Thermal correction to Energy 0.129407 Eh
Thermal correction to Enthalpy 0.130351 Eh
Thermal correction to Gibbs Free Energy 0.085303 Eh
Sum of electronic and zero-point Energies -897.710154 Eh
Sum of electronic and thermal Energies -897.700999 Eh
Sum of electronic and thermal Enthalpies -897.700055 Eh
Sum of electronic and thermal Free Energies -897.745103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3039 1.6296 0.0002 2.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8151 -68.1992 -72.0523 2.4301 -0.0002 0.0003

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