GENERAL INFO

Title: 000249345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2O
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: -954.276436390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9882 1.2727 0.5784 1.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0445 -68.8421 -77.0572 3.2097 -3.8570 -1.2958

JOB |

Energies

Energy Value Units
SCF Done: -954.276508332 Eh
Zero-point correction 0.158643 Eh
Thermal correction to Energy 0.170419 Eh
Thermal correction to Enthalpy 0.171363 Eh
Thermal correction to Gibbs Free Energy 0.119038 Eh
Sum of electronic and zero-point Energies -954.117865 Eh
Sum of electronic and thermal Energies -954.106089 Eh
Sum of electronic and thermal Enthalpies -954.105145 Eh
Sum of electronic and thermal Free Energies -954.157470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 0.8773 1.1713 1.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5129 -69.7471 -76.2039 4.8998 -1.4850 2.3368

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