GENERAL INFO

Title: 000252731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158959
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: -474.462693673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0472 -4.6354 -0.2816 5.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8588 -82.7006 -80.6313 2.1719 0.4161 0.1608

JOB |

Energies

Energy Value Units
SCF Done: -474.462661065 Eh
Zero-point correction 0.161378 Eh
Thermal correction to Energy 0.171583 Eh
Thermal correction to Enthalpy 0.172527 Eh
Thermal correction to Gibbs Free Energy 0.124250 Eh
Sum of electronic and zero-point Energies -474.301283 Eh
Sum of electronic and thermal Energies -474.291078 Eh
Sum of electronic and thermal Enthalpies -474.290134 Eh
Sum of electronic and thermal Free Energies -474.338411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7549 4.2572 -0.2018 5.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0823 -82.4793 -80.6327 5.4491 -0.6377 -0.2251

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