GENERAL INFO

Title: 000013929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Br 1 N 2 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: -700.373741785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1962 1.1610 0.6467 6.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3909 -106.3894 -106.8971 0.7606 -1.2116 -0.9249

JOB |

Energies

Energy Value Units
SCF Done: -700.373758314 Eh
Zero-point correction 0.232631 Eh
Thermal correction to Energy 0.248338 Eh
Thermal correction to Enthalpy 0.249283 Eh
Thermal correction to Gibbs Free Energy 0.186149 Eh
Sum of electronic and zero-point Energies -700.141127 Eh
Sum of electronic and thermal Energies -700.125420 Eh
Sum of electronic and thermal Enthalpies -700.124476 Eh
Sum of electronic and thermal Free Energies -700.187610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1039 -1.6208 -0.5214 6.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4206 -106.9767 -106.7181 0.1327 1.9275 -0.9284

Report data Creative Commons License
This HTML file Creative Commons License