GENERAL INFO

Title: 000124603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 1 O 3
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: -1126.65890595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7961 1.4172 0.6033 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6972 -102.1820 -90.7553 -2.4807 -5.0152 -0.9527

JOB |

Energies

Energy Value Units
SCF Done: -1126.65892030 Eh
Zero-point correction 0.184449 Eh
Thermal correction to Energy 0.198360 Eh
Thermal correction to Enthalpy 0.199305 Eh
Thermal correction to Gibbs Free Energy 0.141082 Eh
Sum of electronic and zero-point Energies -1126.474471 Eh
Sum of electronic and thermal Energies -1126.460560 Eh
Sum of electronic and thermal Enthalpies -1126.459616 Eh
Sum of electronic and thermal Free Energies -1126.517838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6865 -1.5906 -0.4717 2.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5164 -97.6921 -94.8107 -6.0713 1.5090 -5.8150

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