GENERAL INFO

Title: 000008805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1051.50193650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5046 -1.6377 0.0194 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6057 -86.6663 -89.9514 -21.3970 0.1017 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -1051.50195734 Eh
Zero-point correction 0.179725 Eh
Thermal correction to Energy 0.192756 Eh
Thermal correction to Enthalpy 0.193700 Eh
Thermal correction to Gibbs Free Energy 0.138095 Eh
Sum of electronic and zero-point Energies -1051.322232 Eh
Sum of electronic and thermal Energies -1051.309201 Eh
Sum of electronic and thermal Enthalpies -1051.308257 Eh
Sum of electronic and thermal Free Energies -1051.363862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5785 1.3086 0.0140 6.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9917 -88.6165 -89.9519 -23.1705 -0.0718 0.0020

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