GENERAL INFO

Title: 000158251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -646.488457076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1676 -0.3739 1.2433 1.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4263 -76.6669 -102.4637 6.0256 -4.0277 3.7560

JOB |

Energies

Energy Value Units
SCF Done: -646.488486755 Eh
Zero-point correction 0.251305 Eh
Thermal correction to Energy 0.268357 Eh
Thermal correction to Enthalpy 0.269301 Eh
Thermal correction to Gibbs Free Energy 0.205690 Eh
Sum of electronic and zero-point Energies -646.237182 Eh
Sum of electronic and thermal Energies -646.220130 Eh
Sum of electronic and thermal Enthalpies -646.219186 Eh
Sum of electronic and thermal Free Energies -646.282797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0212 0.2163 -1.2914 1.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8306 -75.3436 -103.7852 -1.3461 6.7079 0.4470

Report data Creative Commons License
This HTML file Creative Commons License