GENERAL INFO

Title: 000188730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Br 1 N 2 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: -776.611011642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9057 -2.6179 0.0219 2.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6016 -129.6441 -113.1501 -7.9336 6.9859 -0.7009

JOB |

Energies

Energy Value Units
SCF Done: -776.611091890 Eh
Zero-point correction 0.253877 Eh
Thermal correction to Energy 0.272841 Eh
Thermal correction to Enthalpy 0.273785 Eh
Thermal correction to Gibbs Free Energy 0.205954 Eh
Sum of electronic and zero-point Energies -776.357215 Eh
Sum of electronic and thermal Energies -776.338251 Eh
Sum of electronic and thermal Enthalpies -776.337307 Eh
Sum of electronic and thermal Free Energies -776.405137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3873 2.3943 0.1305 2.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9131 -128.6861 -113.7294 0.3571 -5.8629 -1.6316

Report data Creative Commons License
This HTML file Creative Commons License