GENERAL INFO

Title: 000259252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160352
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: -954.344232141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0690 1.3946 0.0599 3.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3612 -78.8471 -81.6302 -13.4379 0.0626 -0.0238

JOB |

Energies

Energy Value Units
SCF Done: -954.344213128 Eh
Zero-point correction 0.158816 Eh
Thermal correction to Energy 0.170143 Eh
Thermal correction to Enthalpy 0.171088 Eh
Thermal correction to Gibbs Free Energy 0.121219 Eh
Sum of electronic and zero-point Energies -954.185397 Eh
Sum of electronic and thermal Energies -954.174070 Eh
Sum of electronic and thermal Enthalpies -954.173126 Eh
Sum of electronic and thermal Free Energies -954.222994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0249 1.4880 0.0542 3.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3451 -80.4285 -81.6292 -13.4079 0.1523 -0.0535

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