GENERAL INFO

Title: 000149290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -491.709491543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8446 4.2540 1.4913 5.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7368 -76.3229 -83.5287 9.7380 -11.2117 -1.9722

JOB |

Energies

Energy Value Units
SCF Done: -491.709440142 Eh
Zero-point correction 0.170273 Eh
Thermal correction to Energy 0.181561 Eh
Thermal correction to Enthalpy 0.182506 Eh
Thermal correction to Gibbs Free Energy 0.130375 Eh
Sum of electronic and zero-point Energies -491.539167 Eh
Sum of electronic and thermal Energies -491.527879 Eh
Sum of electronic and thermal Enthalpies -491.526934 Eh
Sum of electronic and thermal Free Energies -491.579066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2017 4.1675 0.8912 5.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1266 -77.1039 -80.4772 13.8887 -10.1833 -1.8494

Report data Creative Commons License
This HTML file Creative Commons License