GENERAL INFO

Title: 000177842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 Cl 3 N 2 O 2
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: -2214.58554777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 -4.5259 4.6202 6.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7138 -153.2867 -148.4339 -15.6101 -2.8891 7.2743

JOB |

Energies

Energy Value Units
SCF Done: -2214.58553181 Eh
Zero-point correction 0.184742 Eh
Thermal correction to Energy 0.203292 Eh
Thermal correction to Enthalpy 0.204237 Eh
Thermal correction to Gibbs Free Energy 0.135594 Eh
Sum of electronic and zero-point Energies -2214.400790 Eh
Sum of electronic and thermal Energies -2214.382239 Eh
Sum of electronic and thermal Enthalpies -2214.381295 Eh
Sum of electronic and thermal Free Energies -2214.449938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5209 6.1274 0.7495 6.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6345 -155.8351 -145.6108 8.5220 13.5070 -6.4079

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