GENERAL INFO

Title: 000271589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO2
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: -1319.10037378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8493 -2.8311 0.5438 3.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7719 -112.5598 -135.1845 -9.3981 1.3198 -3.3124

JOB |

Energies

Energy Value Units
SCF Done: -1319.10039676 Eh
Zero-point correction 0.244996 Eh
Thermal correction to Energy 0.262181 Eh
Thermal correction to Enthalpy 0.263126 Eh
Thermal correction to Gibbs Free Energy 0.197248 Eh
Sum of electronic and zero-point Energies -1318.855401 Eh
Sum of electronic and thermal Energies -1318.838215 Eh
Sum of electronic and thermal Enthalpies -1318.837271 Eh
Sum of electronic and thermal Free Energies -1318.903149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9844 2.7914 0.0160 3.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5006 -110.7205 -135.6571 -7.0004 -0.0115 0.0294

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