GENERAL INFO

Title: 000275790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrNO2
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: -719.038921488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4159 0.8521 -0.0778 3.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1278 -94.7254 -109.5482 6.0535 -0.6211 -2.0965

JOB |

Energies

Energy Value Units
SCF Done: -719.038995130 Eh
Zero-point correction 0.197346 Eh
Thermal correction to Energy 0.212012 Eh
Thermal correction to Enthalpy 0.212957 Eh
Thermal correction to Gibbs Free Energy 0.153646 Eh
Sum of electronic and zero-point Energies -718.841649 Eh
Sum of electronic and thermal Energies -718.826983 Eh
Sum of electronic and thermal Enthalpies -718.826039 Eh
Sum of electronic and thermal Free Energies -718.885349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4925 0.4539 -0.0042 3.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1776 -95.9941 -109.8460 8.1305 0.0175 -0.0203

Report data Creative Commons License
This HTML file Creative Commons License