GENERAL INFO

Title: 000142420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 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: -205.297382597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5749 -0.0011 0.0002 1.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6605 -44.3903 -44.3901 -0.0019 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -205.297377175 Eh
Zero-point correction 0.055871 Eh
Thermal correction to Energy 0.063100 Eh
Thermal correction to Enthalpy 0.064045 Eh
Thermal correction to Gibbs Free Energy 0.023928 Eh
Sum of electronic and zero-point Energies -205.241506 Eh
Sum of electronic and thermal Energies -205.234277 Eh
Sum of electronic and thermal Enthalpies -205.233333 Eh
Sum of electronic and thermal Free Energies -205.273449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4233 0.2456 0.6274 1.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2369 -43.8503 -40.8770 -3.1300 -7.9860 1.3769

Report data Creative Commons License
This HTML file Creative Commons License