GENERAL INFO

Title: 000242028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrNO
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: -452.451778889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3150 -0.1673 -2.3419 2.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2994 -80.2699 -76.9274 -3.8361 -4.8227 10.0638

JOB |

Energies

Energy Value Units
SCF Done: -452.451774407 Eh
Zero-point correction 0.143226 Eh
Thermal correction to Energy 0.153641 Eh
Thermal correction to Enthalpy 0.154585 Eh
Thermal correction to Gibbs Free Energy 0.104838 Eh
Sum of electronic and zero-point Energies -452.308548 Eh
Sum of electronic and thermal Energies -452.298134 Eh
Sum of electronic and thermal Enthalpies -452.297189 Eh
Sum of electronic and thermal Free Energies -452.346936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7141 -0.3964 -2.2236 2.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1351 -81.6824 -69.6825 -6.3363 3.8317 -11.7539

Report data Creative Commons License
This HTML file Creative Commons License