GENERAL INFO

Title: 000041527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 1 Br 7
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: -474.727078709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1650 0.6387 -0.0168 0.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4753 -154.1076 -163.9929 0.1608 0.0183 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -474.727064586 Eh
Zero-point correction 0.072465 Eh
Thermal correction to Energy 0.090595 Eh
Thermal correction to Enthalpy 0.091539 Eh
Thermal correction to Gibbs Free Energy 0.019886 Eh
Sum of electronic and zero-point Energies -474.654599 Eh
Sum of electronic and thermal Energies -474.636470 Eh
Sum of electronic and thermal Enthalpies -474.635526 Eh
Sum of electronic and thermal Free Energies -474.707179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1853 0.6326 -0.0251 0.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4984 -153.9118 -163.9890 0.0222 0.0059 -0.1800

Report data Creative Commons License
This HTML file Creative Commons License