GENERAL INFO

Title: 000129854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 1 Cl 1 N 1 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: -1255.76309371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9346 -0.1535 0.6908 3.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6382 -139.0653 -131.2699 -2.4725 -3.5695 -1.7615

JOB |

Energies

Energy Value Units
SCF Done: -1255.76312948 Eh
Zero-point correction 0.222409 Eh
Thermal correction to Energy 0.240459 Eh
Thermal correction to Enthalpy 0.241403 Eh
Thermal correction to Gibbs Free Energy 0.172256 Eh
Sum of electronic and zero-point Energies -1255.540720 Eh
Sum of electronic and thermal Energies -1255.522671 Eh
Sum of electronic and thermal Enthalpies -1255.521727 Eh
Sum of electronic and thermal Free Energies -1255.590874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1154 2.0895 0.5198 3.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8981 -123.4276 -131.4018 -10.8072 -3.1045 1.2643

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