GENERAL INFO

Title: 000257945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO
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: -436.348431401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5301 2.4956 0.7785 3.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8316 -68.9243 -78.9279 2.3847 -0.1272 2.1998

JOB |

Energies

Energy Value Units
SCF Done: -436.348450688 Eh
Zero-point correction 0.151833 Eh
Thermal correction to Energy 0.161999 Eh
Thermal correction to Enthalpy 0.162943 Eh
Thermal correction to Gibbs Free Energy 0.114213 Eh
Sum of electronic and zero-point Energies -436.196617 Eh
Sum of electronic and thermal Energies -436.186452 Eh
Sum of electronic and thermal Enthalpies -436.185508 Eh
Sum of electronic and thermal Free Energies -436.234238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9567 2.1198 -0.0032 3.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2723 -66.6434 -79.4436 1.4191 -0.0031 -0.0047

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