GENERAL INFO

Title: 000153897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 9
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: -577.590081090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6744 -0.0001 -0.0002 0.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5927 -199.6549 -202.4906 0.0010 0.0011 -0.1179

JOB |

Energies

Energy Value Units
SCF Done: -577.590094788 Eh
Zero-point correction 0.085196 Eh
Thermal correction to Energy 0.108753 Eh
Thermal correction to Enthalpy 0.109697 Eh
Thermal correction to Gibbs Free Energy 0.023644 Eh
Sum of electronic and zero-point Energies -577.504898 Eh
Sum of electronic and thermal Energies -577.481342 Eh
Sum of electronic and thermal Enthalpies -577.480398 Eh
Sum of electronic and thermal Free Energies -577.566451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6745 0.0000 0.0001 0.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2988 -199.6498 -202.4948 0.0005 -0.0001 0.0290

Report data Creative Commons License
This HTML file Creative Commons License