GENERAL INFO

Title: 000024691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -935.883977152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9252 3.1486 0.0002 3.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0284 -73.2131 -79.4591 -3.7613 -0.0008 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -935.883939665 Eh
Zero-point correction 0.126895 Eh
Thermal correction to Energy 0.136175 Eh
Thermal correction to Enthalpy 0.137119 Eh
Thermal correction to Gibbs Free Energy 0.092067 Eh
Sum of electronic and zero-point Energies -935.757044 Eh
Sum of electronic and thermal Energies -935.747765 Eh
Sum of electronic and thermal Enthalpies -935.746820 Eh
Sum of electronic and thermal Free Energies -935.791872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0550 3.1075 0.0002 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8550 -73.3297 -79.4585 -4.6944 -0.0009 0.0005

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