GENERAL INFO

Title: 000265268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166757
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: -699.922434235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3842 -1.0089 -0.9254 1.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1168 -83.6690 -94.0184 1.0359 3.9746 -1.8133

JOB |

Energies

Energy Value Units
SCF Done: -699.922413064 Eh
Zero-point correction 0.172005 Eh
Thermal correction to Energy 0.186464 Eh
Thermal correction to Enthalpy 0.187408 Eh
Thermal correction to Gibbs Free Energy 0.127080 Eh
Sum of electronic and zero-point Energies -699.750408 Eh
Sum of electronic and thermal Energies -699.735949 Eh
Sum of electronic and thermal Enthalpies -699.735005 Eh
Sum of electronic and thermal Free Energies -699.795333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4716 0.9544 0.9423 1.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5698 -83.9198 -94.0352 -2.2937 -3.2203 -1.8536

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