GENERAL INFO

Title: 000077569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -488.241950226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6428 1.0978 1.4622 5.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0795 -73.4675 -74.8610 2.5511 1.6893 3.7478

JOB |

Energies

Energy Value Units
SCF Done: -488.241953567 Eh
Zero-point correction 0.118353 Eh
Thermal correction to Energy 0.128153 Eh
Thermal correction to Enthalpy 0.129097 Eh
Thermal correction to Gibbs Free Energy 0.080216 Eh
Sum of electronic and zero-point Energies -488.123601 Eh
Sum of electronic and thermal Energies -488.113800 Eh
Sum of electronic and thermal Enthalpies -488.112856 Eh
Sum of electronic and thermal Free Energies -488.161737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0832 -4.9478 1.0951 5.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0746 -76.2801 -73.0221 -4.9340 -3.0703 -1.5468

Report data Creative Commons License
This HTML file Creative Commons License