GENERAL INFO

Title: 000047360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -938.220355515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9473 -2.6538 -0.2382 3.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8070 -70.0832 -79.5868 8.9127 1.2790 -0.2752

JOB |

Energies

Energy Value Units
SCF Done: -938.220353854 Eh
Zero-point correction 0.170145 Eh
Thermal correction to Energy 0.181772 Eh
Thermal correction to Enthalpy 0.182716 Eh
Thermal correction to Gibbs Free Energy 0.130677 Eh
Sum of electronic and zero-point Energies -938.050209 Eh
Sum of electronic and thermal Energies -938.038582 Eh
Sum of electronic and thermal Enthalpies -938.037638 Eh
Sum of electronic and thermal Free Energies -938.089677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0028 2.5801 0.3335 3.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2022 -70.2978 -79.5488 -10.4867 -1.8334 0.1897

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