GENERAL INFO

Title: 000255813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156176
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: -1032.84873316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1891 -2.0107 -0.2964 2.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6363 -89.1273 -89.1413 7.9132 -0.3275 4.9411

JOB |

Energies

Energy Value Units
SCF Done: -1032.84867589 Eh
Zero-point correction 0.217026 Eh
Thermal correction to Energy 0.231015 Eh
Thermal correction to Enthalpy 0.231959 Eh
Thermal correction to Gibbs Free Energy 0.172900 Eh
Sum of electronic and zero-point Energies -1032.631649 Eh
Sum of electronic and thermal Energies -1032.617661 Eh
Sum of electronic and thermal Enthalpies -1032.616717 Eh
Sum of electronic and thermal Free Energies -1032.675776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2976 -2.0085 -0.2107 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8585 -88.3385 -89.5376 8.9387 -0.8024 4.8579

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