GENERAL INFO

Title: 000037751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1052.68639207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5301 5.9667 1.4164 7.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2849 -88.0912 -93.5487 9.7303 13.2293 -2.5923

JOB |

Energies

Energy Value Units
SCF Done: -1052.68641214 Eh
Zero-point correction 0.203270 Eh
Thermal correction to Energy 0.217463 Eh
Thermal correction to Enthalpy 0.218407 Eh
Thermal correction to Gibbs Free Energy 0.159356 Eh
Sum of electronic and zero-point Energies -1052.483142 Eh
Sum of electronic and thermal Energies -1052.468949 Eh
Sum of electronic and thermal Enthalpies -1052.468005 Eh
Sum of electronic and thermal Free Energies -1052.527057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8342 5.4920 -2.2815 7.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6109 -87.6718 -92.4705 -9.6089 15.3617 2.2724

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