GENERAL INFO

Title: 000133630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 O 3
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: -703.254680416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2889 -1.1393 0.9354 1.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2588 -89.5237 -103.9279 -2.5382 -2.3697 -0.5769

JOB |

Energies

Energy Value Units
SCF Done: -703.254621041 Eh
Zero-point correction 0.222319 Eh
Thermal correction to Energy 0.238768 Eh
Thermal correction to Enthalpy 0.239712 Eh
Thermal correction to Gibbs Free Energy 0.173348 Eh
Sum of electronic and zero-point Energies -703.032302 Eh
Sum of electronic and thermal Energies -703.015853 Eh
Sum of electronic and thermal Enthalpies -703.014909 Eh
Sum of electronic and thermal Free Energies -703.081273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3219 -1.0414 -1.0335 1.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3535 -89.7816 -104.3745 4.2469 -1.6638 2.2448

Report data Creative Commons License
This HTML file Creative Commons License