GENERAL INFO

Title: 000065706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -603.719704655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9604 -2.1911 2.0780 3.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4784 -93.7971 -93.7558 -1.0486 -4.9031 -9.3266

JOB |

Energies

Energy Value Units
SCF Done: -603.719682874 Eh
Zero-point correction 0.159311 Eh
Thermal correction to Energy 0.170508 Eh
Thermal correction to Enthalpy 0.171452 Eh
Thermal correction to Gibbs Free Energy 0.119880 Eh
Sum of electronic and zero-point Energies -603.560372 Eh
Sum of electronic and thermal Energies -603.549175 Eh
Sum of electronic and thermal Enthalpies -603.548231 Eh
Sum of electronic and thermal Free Energies -603.599803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0271 2.6048 -1.8041 3.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2359 -90.1392 -95.6894 2.9728 0.3492 -10.9550

Report data Creative Commons License
This HTML file Creative Commons License