GENERAL INFO

Title: 000097938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Br 1 N 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: -758.564245295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3455 0.5971 -0.2873 2.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9700 -92.0723 -113.4880 2.0103 3.4022 -3.3482

JOB |

Energies

Energy Value Units
SCF Done: -758.564253554 Eh
Zero-point correction 0.239959 Eh
Thermal correction to Energy 0.257449 Eh
Thermal correction to Enthalpy 0.258393 Eh
Thermal correction to Gibbs Free Energy 0.190072 Eh
Sum of electronic and zero-point Energies -758.324294 Eh
Sum of electronic and thermal Energies -758.306805 Eh
Sum of electronic and thermal Enthalpies -758.305861 Eh
Sum of electronic and thermal Free Energies -758.374181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1798 0.1958 -1.0722 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5047 -91.9730 -112.3354 -3.7058 2.0016 -0.1666

Report data Creative Commons License
This HTML file Creative Commons License