GENERAL INFO

Title: 000284895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrNO
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: -570.121354816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1924 -0.2946 1.4812 3.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0640 -88.2461 -94.9505 4.9424 -0.7757 -1.9182

JOB |

Energies

Energy Value Units
SCF Done: -570.121377637 Eh
Zero-point correction 0.226971 Eh
Thermal correction to Energy 0.240306 Eh
Thermal correction to Enthalpy 0.241250 Eh
Thermal correction to Gibbs Free Energy 0.185225 Eh
Sum of electronic and zero-point Energies -569.894406 Eh
Sum of electronic and thermal Energies -569.881072 Eh
Sum of electronic and thermal Enthalpies -569.880128 Eh
Sum of electronic and thermal Free Energies -569.936153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2754 -0.1008 1.3165 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9595 -86.4457 -95.0246 3.9191 -1.0520 1.8024

Report data Creative Commons License
This HTML file Creative Commons License