GENERAL INFO

Title: 000002817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2282
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: -935.881834981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3936 0.2124 0.0000 1.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0537 -73.1201 -79.4277 -15.3397 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -935.881813179 Eh
Zero-point correction 0.126807 Eh
Thermal correction to Energy 0.136174 Eh
Thermal correction to Enthalpy 0.137118 Eh
Thermal correction to Gibbs Free Energy 0.091880 Eh
Sum of electronic and zero-point Energies -935.755006 Eh
Sum of electronic and thermal Energies -935.745639 Eh
Sum of electronic and thermal Enthalpies -935.744695 Eh
Sum of electronic and thermal Free Energies -935.789933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5821 -1.2840 0.0000 1.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5396 -52.0674 -79.4268 -2.0508 -0.0002 0.0002

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