GENERAL INFO

Title: 000278278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177096
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: -699.858762762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -1.3190 -0.7420 1.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7580 -96.8545 -98.2378 -1.0410 1.8765 2.0289

JOB |

Energies

Energy Value Units
SCF Done: -699.858767608 Eh
Zero-point correction 0.171139 Eh
Thermal correction to Energy 0.185709 Eh
Thermal correction to Enthalpy 0.186654 Eh
Thermal correction to Gibbs Free Energy 0.126370 Eh
Sum of electronic and zero-point Energies -699.687628 Eh
Sum of electronic and thermal Energies -699.673058 Eh
Sum of electronic and thermal Enthalpies -699.672114 Eh
Sum of electronic and thermal Free Energies -699.732397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -1.3194 -0.7234 1.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7992 -95.5008 -98.2486 1.2502 1.8022 2.5604

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