GENERAL INFO

Title: 000233174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrO4
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: -778.342241530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6658 2.9884 0.5130 3.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5123 -109.4103 -111.3167 0.8916 -0.4012 3.3419

JOB |

Energies

Energy Value Units
SCF Done: -778.342218002 Eh
Zero-point correction 0.227421 Eh
Thermal correction to Energy 0.243017 Eh
Thermal correction to Enthalpy 0.243961 Eh
Thermal correction to Gibbs Free Energy 0.182144 Eh
Sum of electronic and zero-point Energies -778.114797 Eh
Sum of electronic and thermal Energies -778.099201 Eh
Sum of electronic and thermal Enthalpies -778.098257 Eh
Sum of electronic and thermal Free Energies -778.160074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 -2.9455 0.5706 3.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6653 -105.9884 -111.1666 1.4308 0.3382 -3.7411

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