GENERAL INFO

Title: 000030886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -898.966790539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2481 0.0916 -0.1335 1.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6734 -58.2947 -75.4918 6.2124 -0.0750 -1.1797

JOB |

Energies

Energy Value Units
SCF Done: -898.966810298 Eh
Zero-point correction 0.144019 Eh
Thermal correction to Energy 0.153096 Eh
Thermal correction to Enthalpy 0.154040 Eh
Thermal correction to Gibbs Free Energy 0.109421 Eh
Sum of electronic and zero-point Energies -898.822792 Eh
Sum of electronic and thermal Energies -898.813714 Eh
Sum of electronic and thermal Enthalpies -898.812770 Eh
Sum of electronic and thermal Free Energies -898.857390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2391 -0.1791 0.1293 1.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6137 -57.5338 -75.5309 -4.7258 -0.0569 -0.8473

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