GENERAL INFO

Title: 000293753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO4
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: -699.880023634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8091 3.5706 0.5288 5.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5555 -104.9284 -99.2948 0.4685 -0.4321 -2.2929

JOB |

Energies

Energy Value Units
SCF Done: -699.879972670 Eh
Zero-point correction 0.169865 Eh
Thermal correction to Energy 0.184762 Eh
Thermal correction to Enthalpy 0.185707 Eh
Thermal correction to Gibbs Free Energy 0.124435 Eh
Sum of electronic and zero-point Energies -699.710108 Eh
Sum of electronic and thermal Energies -699.695210 Eh
Sum of electronic and thermal Enthalpies -699.694266 Eh
Sum of electronic and thermal Free Energies -699.755538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3133 5.0073 -1.5362 5.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4014 -91.4489 -99.0242 -12.9105 4.3698 -0.9745

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