GENERAL INFO

Title: 000063305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 Br 1 Cl 1 N 3 O 1
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: -1596.84443170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8885 0.3212 -2.2812 4.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8430 -186.1254 -178.4846 -11.1959 -0.1573 -6.6874

JOB |

Energies

Energy Value Units
SCF Done: -1596.84447101 Eh
Zero-point correction 0.321823 Eh
Thermal correction to Energy 0.345391 Eh
Thermal correction to Enthalpy 0.346335 Eh
Thermal correction to Gibbs Free Energy 0.264778 Eh
Sum of electronic and zero-point Energies -1596.522648 Eh
Sum of electronic and thermal Energies -1596.499080 Eh
Sum of electronic and thermal Enthalpies -1596.498136 Eh
Sum of electronic and thermal Free Energies -1596.579693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9591 1.0249 -1.9235 4.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5151 -181.3714 -179.7334 -12.9076 -0.2611 -7.0689

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