GENERAL INFO

Title: 000274874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Br2N
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: -542.313109271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.8168 -0.0003 4.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6763 -90.7811 -111.5560 -0.0003 0.0001 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -542.313109269 Eh
Zero-point correction 0.153663 Eh
Thermal correction to Energy 0.165752 Eh
Thermal correction to Enthalpy 0.166696 Eh
Thermal correction to Gibbs Free Energy 0.113103 Eh
Sum of electronic and zero-point Energies -542.159447 Eh
Sum of electronic and thermal Energies -542.147357 Eh
Sum of electronic and thermal Enthalpies -542.146413 Eh
Sum of electronic and thermal Free Energies -542.200007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.8168 0.0003 4.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6763 -83.3067 -111.5560 0.0000 0.0001 0.0020

Report data Creative Commons License
This HTML file Creative Commons License