GENERAL INFO

Title: 000210673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O2
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: -1260.17714722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3750 2.1489 0.6049 3.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7539 -105.0389 -120.8905 7.0027 -2.3105 1.6268

JOB |

Energies

Energy Value Units
SCF Done: -1260.17714664 Eh
Zero-point correction 0.243260 Eh
Thermal correction to Energy 0.260058 Eh
Thermal correction to Enthalpy 0.261002 Eh
Thermal correction to Gibbs Free Energy 0.196252 Eh
Sum of electronic and zero-point Energies -1259.933886 Eh
Sum of electronic and thermal Energies -1259.917089 Eh
Sum of electronic and thermal Enthalpies -1259.916145 Eh
Sum of electronic and thermal Free Energies -1259.980895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4791 1.9587 -0.7994 3.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1458 -104.6298 -120.4659 -5.7830 -2.2194 -2.6430

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