GENERAL INFO

Title: 000170158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -977.563444914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4179 -1.9422 -0.5148 2.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3281 -85.2267 -86.4561 -0.7108 1.0269 -0.2818

JOB |

Energies

Energy Value Units
SCF Done: -977.563410453 Eh
Zero-point correction 0.198019 Eh
Thermal correction to Energy 0.210701 Eh
Thermal correction to Enthalpy 0.211645 Eh
Thermal correction to Gibbs Free Energy 0.157740 Eh
Sum of electronic and zero-point Energies -977.365391 Eh
Sum of electronic and thermal Energies -977.352709 Eh
Sum of electronic and thermal Enthalpies -977.351765 Eh
Sum of electronic and thermal Free Energies -977.405670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9641 2.2622 0.0436 2.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6675 -86.3154 -86.4419 -2.0087 -0.3577 -0.0749

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