GENERAL INFO

Title: 000229137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141812
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: -699.857480720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7262 -1.2892 -0.9373 1.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1550 -94.7846 -101.7109 -1.9247 6.2654 1.2059

JOB |

Energies

Energy Value Units
SCF Done: -699.857509457 Eh
Zero-point correction 0.170243 Eh
Thermal correction to Energy 0.184950 Eh
Thermal correction to Enthalpy 0.185894 Eh
Thermal correction to Gibbs Free Energy 0.125180 Eh
Sum of electronic and zero-point Energies -699.687266 Eh
Sum of electronic and thermal Energies -699.672559 Eh
Sum of electronic and thermal Enthalpies -699.671615 Eh
Sum of electronic and thermal Free Energies -699.732329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8778 -1.1852 -0.9467 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6562 -93.8775 -101.3522 -0.7408 6.3461 2.4853

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