GENERAL INFO

Title: 000171777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 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: -863.075151802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5581 -1.6323 -0.2631 3.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3018 -68.2451 -72.2988 1.5343 0.7428 2.7308

JOB |

Energies

Energy Value Units
SCF Done: -863.075104864 Eh
Zero-point correction 0.165328 Eh
Thermal correction to Energy 0.175693 Eh
Thermal correction to Enthalpy 0.176637 Eh
Thermal correction to Gibbs Free Energy 0.128567 Eh
Sum of electronic and zero-point Energies -862.909777 Eh
Sum of electronic and thermal Energies -862.899412 Eh
Sum of electronic and thermal Enthalpies -862.898467 Eh
Sum of electronic and thermal Free Energies -862.946538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6064 1.5405 0.1437 3.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8358 -67.1305 -73.3926 2.4438 -0.2248 -1.2823

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