GENERAL INFO

Title: 000272363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClN2O
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: -1297.98545718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6736 4.5987 -1.9526 5.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8691 -129.7484 -135.6368 -10.7855 13.9119 7.6009

JOB |

Energies

Energy Value Units
SCF Done: -1297.98536767 Eh
Zero-point correction 0.233000 Eh
Thermal correction to Energy 0.250189 Eh
Thermal correction to Enthalpy 0.251133 Eh
Thermal correction to Gibbs Free Energy 0.186172 Eh
Sum of electronic and zero-point Energies -1297.752367 Eh
Sum of electronic and thermal Energies -1297.735179 Eh
Sum of electronic and thermal Enthalpies -1297.734235 Eh
Sum of electronic and thermal Free Energies -1297.799195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4513 -4.9441 -0.8781 5.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9232 -133.0020 -131.7219 -16.0945 -11.9454 -7.3191

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