GENERAL INFO

Title: 000042459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Br 1 Cl 1 N 1 O 3
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: -1329.58674177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0656 -3.2545 0.7729 3.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4263 -154.2898 -130.4289 4.1139 -3.7756 -5.8961

JOB |

Energies

Energy Value Units
SCF Done: -1329.58674164 Eh
Zero-point correction 0.203303 Eh
Thermal correction to Energy 0.221092 Eh
Thermal correction to Enthalpy 0.222036 Eh
Thermal correction to Gibbs Free Energy 0.153999 Eh
Sum of electronic and zero-point Energies -1329.383438 Eh
Sum of electronic and thermal Energies -1329.365649 Eh
Sum of electronic and thermal Enthalpies -1329.364705 Eh
Sum of electronic and thermal Free Energies -1329.432742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1701 -2.6670 1.9048 3.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7423 -156.8000 -129.5578 6.1718 -7.0291 2.0480

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