GENERAL INFO

Title: 000089622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 1 N 1 O 1
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: -569.003939442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5125 -4.5850 1.2387 5.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1466 -89.8033 -94.7627 -5.4413 2.6508 2.7666

JOB |

Energies

Energy Value Units
SCF Done: -569.003904273 Eh
Zero-point correction 0.206019 Eh
Thermal correction to Energy 0.218828 Eh
Thermal correction to Enthalpy 0.219773 Eh
Thermal correction to Gibbs Free Energy 0.165289 Eh
Sum of electronic and zero-point Energies -568.797885 Eh
Sum of electronic and thermal Energies -568.785076 Eh
Sum of electronic and thermal Enthalpies -568.784132 Eh
Sum of electronic and thermal Free Energies -568.838616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8706 4.3187 1.1200 5.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1217 -90.9615 -94.2529 -9.8275 -3.3466 -2.8736

Report data Creative Commons License
This HTML file Creative Commons License