GENERAL INFO

Title: 000270177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11Cl2NO
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: -1703.30223205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 1.0161 -1.0718 1.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5173 -136.2746 -140.7485 3.9687 -2.2472 -4.4816

JOB |

Energies

Energy Value Units
SCF Done: -1703.30217529 Eh
Zero-point correction 0.229035 Eh
Thermal correction to Energy 0.247076 Eh
Thermal correction to Enthalpy 0.248020 Eh
Thermal correction to Gibbs Free Energy 0.180818 Eh
Sum of electronic and zero-point Energies -1703.073140 Eh
Sum of electronic and thermal Energies -1703.055099 Eh
Sum of electronic and thermal Enthalpies -1703.054155 Eh
Sum of electronic and thermal Free Energies -1703.121358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 0.7285 1.2894 1.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5111 -137.9057 -139.1468 -4.2829 -1.2611 5.0369

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