GENERAL INFO

Title: 000296770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO
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: -474.464294516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9330 3.2213 1.7255 4.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6751 -79.0699 -82.1473 5.2230 5.3721 2.9097

JOB |

Energies

Energy Value Units
SCF Done: -474.464283470 Eh
Zero-point correction 0.160094 Eh
Thermal correction to Energy 0.170722 Eh
Thermal correction to Enthalpy 0.171666 Eh
Thermal correction to Gibbs Free Energy 0.122781 Eh
Sum of electronic and zero-point Energies -474.304190 Eh
Sum of electronic and thermal Energies -474.293562 Eh
Sum of electronic and thermal Enthalpies -474.292617 Eh
Sum of electronic and thermal Free Energies -474.341503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9813 -2.6624 2.4458 4.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1306 -83.1724 -76.2228 -0.2359 -5.6068 -2.4517

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