GENERAL INFO

Title: 000269028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O
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: -1032.84416718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4363 -2.6230 0.5113 4.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6715 -87.5337 -93.0412 13.0727 -2.7987 -3.9373

JOB |

Energies

Energy Value Units
SCF Done: -1032.84418326 Eh
Zero-point correction 0.215529 Eh
Thermal correction to Energy 0.230043 Eh
Thermal correction to Enthalpy 0.230988 Eh
Thermal correction to Gibbs Free Energy 0.171444 Eh
Sum of electronic and zero-point Energies -1032.628654 Eh
Sum of electronic and thermal Energies -1032.614140 Eh
Sum of electronic and thermal Enthalpies -1032.613196 Eh
Sum of electronic and thermal Free Energies -1032.672740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3006 -2.7790 -0.5748 4.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5370 -87.3285 -92.8823 -12.9794 -2.9486 4.1696

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