GENERAL INFO

Title: 000232514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154190
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: -699.825309016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5060 3.0082 -0.8158 3.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7971 -95.2421 -98.9487 3.3267 -1.6522 -4.6877

JOB |

Energies

Energy Value Units
SCF Done: -699.825269749 Eh
Zero-point correction 0.172885 Eh
Thermal correction to Energy 0.185362 Eh
Thermal correction to Enthalpy 0.186306 Eh
Thermal correction to Gibbs Free Energy 0.131454 Eh
Sum of electronic and zero-point Energies -699.652385 Eh
Sum of electronic and thermal Energies -699.639908 Eh
Sum of electronic and thermal Enthalpies -699.638964 Eh
Sum of electronic and thermal Free Energies -699.693816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2593 -2.7474 0.9146 3.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5511 -89.8821 -98.5463 -5.1663 0.3643 -5.7361

Report data Creative Commons License
This HTML file Creative Commons License