GENERAL INFO

Title: 000257872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O
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: -1145.80622055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2825 -3.5291 -1.4693 5.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7207 -96.3977 -108.4444 3.7409 8.2678 -0.8219

JOB |

Energies

Energy Value Units
SCF Done: -1145.80618966 Eh
Zero-point correction 0.210704 Eh
Thermal correction to Energy 0.226171 Eh
Thermal correction to Enthalpy 0.227115 Eh
Thermal correction to Gibbs Free Energy 0.167507 Eh
Sum of electronic and zero-point Energies -1145.595486 Eh
Sum of electronic and thermal Energies -1145.580018 Eh
Sum of electronic and thermal Enthalpies -1145.579074 Eh
Sum of electronic and thermal Free Energies -1145.638683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2579 3.8300 0.3940 5.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9286 -98.5469 -106.7357 -7.1062 -7.2830 -3.9049

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