GENERAL INFO

Title: 000077254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -1178.46099494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4933 -2.4944 0.1721 2.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3041 -120.0906 -125.6448 2.2898 -0.1099 -0.6788

JOB |

Energies

Energy Value Units
SCF Done: -1178.46102976 Eh
Zero-point correction 0.188665 Eh
Thermal correction to Energy 0.204404 Eh
Thermal correction to Enthalpy 0.205349 Eh
Thermal correction to Gibbs Free Energy 0.142420 Eh
Sum of electronic and zero-point Energies -1178.272364 Eh
Sum of electronic and thermal Energies -1178.256625 Eh
Sum of electronic and thermal Enthalpies -1178.255681 Eh
Sum of electronic and thermal Free Energies -1178.318609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9268 -2.3737 0.0318 2.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6821 -121.7062 -125.7050 2.2132 0.0539 -0.2565

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