GENERAL INFO

Title: 000276246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl2NO2
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: -1702.36505528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3789 -0.2198 -0.7511 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0365 -126.3509 -131.4386 -0.8998 0.5053 1.2471

JOB |

Energies

Energy Value Units
SCF Done: -1702.36506456 Eh
Zero-point correction 0.224389 Eh
Thermal correction to Energy 0.241630 Eh
Thermal correction to Enthalpy 0.242574 Eh
Thermal correction to Gibbs Free Energy 0.175692 Eh
Sum of electronic and zero-point Energies -1702.140676 Eh
Sum of electronic and thermal Energies -1702.123435 Eh
Sum of electronic and thermal Enthalpies -1702.122490 Eh
Sum of electronic and thermal Free Energies -1702.189372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3362 -0.3555 0.9266 4.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9971 -126.5342 -131.7227 1.6034 0.2916 0.9078

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