GENERAL INFO

Title: 000122956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -529.737529304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1779 5.8588 0.0810 6.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8174 -81.2316 -89.0970 0.1360 -4.5774 5.7121

JOB |

Energies

Energy Value Units
SCF Done: -529.737533808 Eh
Zero-point correction 0.177534 Eh
Thermal correction to Energy 0.189383 Eh
Thermal correction to Enthalpy 0.190328 Eh
Thermal correction to Gibbs Free Energy 0.138279 Eh
Sum of electronic and zero-point Energies -529.560000 Eh
Sum of electronic and thermal Energies -529.548150 Eh
Sum of electronic and thermal Enthalpies -529.547206 Eh
Sum of electronic and thermal Free Energies -529.599255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3055 4.5315 0.0059 6.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4515 -78.7555 -89.2624 5.2722 -1.9883 6.9533

Report data Creative Commons License
This HTML file Creative Commons License