GENERAL INFO

Title: 000245209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148615
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: -954.298944635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6473 -0.7219 -3.4613 5.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3324 -67.3168 -83.1415 -8.8572 -8.7070 -0.2081

JOB |

Energies

Energy Value Units
SCF Done: -954.298991594 Eh
Zero-point correction 0.158102 Eh
Thermal correction to Energy 0.169359 Eh
Thermal correction to Enthalpy 0.170303 Eh
Thermal correction to Gibbs Free Energy 0.119064 Eh
Sum of electronic and zero-point Energies -954.140889 Eh
Sum of electronic and thermal Energies -954.129633 Eh
Sum of electronic and thermal Enthalpies -954.128688 Eh
Sum of electronic and thermal Free Energies -954.179927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8330 -0.1947 -3.3280 5.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8267 -67.4891 -83.6409 -6.8673 -11.0657 1.8418

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