GENERAL INFO

Title: 000151486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 1 O 2
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: -606.060036915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3588 -0.5996 -0.0978 2.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5461 -95.5072 -98.7180 -6.5364 -6.3046 -2.0317

JOB |

Energies

Energy Value Units
SCF Done: -606.059972433 Eh
Zero-point correction 0.200867 Eh
Thermal correction to Energy 0.215523 Eh
Thermal correction to Enthalpy 0.216467 Eh
Thermal correction to Gibbs Free Energy 0.156278 Eh
Sum of electronic and zero-point Energies -605.859106 Eh
Sum of electronic and thermal Energies -605.844450 Eh
Sum of electronic and thermal Enthalpies -605.843505 Eh
Sum of electronic and thermal Free Energies -605.903695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2165 -0.1579 0.9967 2.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5305 -96.7036 -95.8134 -11.0569 -1.1880 -3.9060

Report data Creative Commons License
This HTML file Creative Commons License