GENERAL INFO

Title: 000064830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -976.294582120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4504 -1.3133 0.8283 3.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1862 -85.5409 -82.1231 14.4602 1.2228 4.9890

JOB |

Energies

Energy Value Units
SCF Done: -976.294594406 Eh
Zero-point correction 0.174992 Eh
Thermal correction to Energy 0.187856 Eh
Thermal correction to Enthalpy 0.188800 Eh
Thermal correction to Gibbs Free Energy 0.133883 Eh
Sum of electronic and zero-point Energies -976.119602 Eh
Sum of electronic and thermal Energies -976.106738 Eh
Sum of electronic and thermal Enthalpies -976.105794 Eh
Sum of electronic and thermal Free Energies -976.160711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3276 -1.5447 0.9261 3.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2845 -87.4773 -82.8922 14.1071 0.8983 5.2289

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