GENERAL INFO

Title: 000175046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 2 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: -671.775688119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0002 0.0020 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3828 -88.3522 -118.5874 1.9445 0.0026 0.0237

JOB |

Energies

Energy Value Units
SCF Done: -671.775690079 Eh
Zero-point correction 0.165008 Eh
Thermal correction to Energy 0.180333 Eh
Thermal correction to Enthalpy 0.181278 Eh
Thermal correction to Gibbs Free Energy 0.121684 Eh
Sum of electronic and zero-point Energies -671.610682 Eh
Sum of electronic and thermal Energies -671.595357 Eh
Sum of electronic and thermal Enthalpies -671.594412 Eh
Sum of electronic and thermal Free Energies -671.654006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0002 -0.0020 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4438 -88.2923 -118.5875 -1.6590 -0.0025 0.0138

Report data Creative Commons License
This HTML file Creative Commons License