GENERAL INFO

Title: 000085584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 2
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: -1011.06908833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5966 1.5302 0.0001 1.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4293 -70.9727 -84.7647 14.3052 -0.0038 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1011.06910957 Eh
Zero-point correction 0.131705 Eh
Thermal correction to Energy 0.142258 Eh
Thermal correction to Enthalpy 0.143202 Eh
Thermal correction to Gibbs Free Energy 0.094732 Eh
Sum of electronic and zero-point Energies -1010.937404 Eh
Sum of electronic and thermal Energies -1010.926852 Eh
Sum of electronic and thermal Enthalpies -1010.925908 Eh
Sum of electronic and thermal Free Energies -1010.974378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 -1.5597 0.0001 1.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5479 -69.8887 -84.7649 13.7080 0.0037 0.0012

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