GENERAL INFO

Title: 000287893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O
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: -1183.81742811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6335 -2.9789 0.1149 3.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9647 -112.1994 -115.6175 13.1539 -2.5524 2.7128

JOB |

Energies

Energy Value Units
SCF Done: -1183.81740684 Eh
Zero-point correction 0.215441 Eh
Thermal correction to Energy 0.230970 Eh
Thermal correction to Enthalpy 0.231914 Eh
Thermal correction to Gibbs Free Energy 0.169979 Eh
Sum of electronic and zero-point Energies -1183.601966 Eh
Sum of electronic and thermal Energies -1183.586437 Eh
Sum of electronic and thermal Enthalpies -1183.585492 Eh
Sum of electronic and thermal Free Energies -1183.647428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4915 3.0047 -0.1393 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0148 -112.0071 -115.6975 -15.3133 2.6639 2.7397

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