GENERAL INFO

Title: 000246112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO2
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: -550.803742386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9417 -1.6045 0.0007 2.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6954 -86.2253 -87.8806 6.4233 -0.0022 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -550.803763546 Eh
Zero-point correction 0.185650 Eh
Thermal correction to Energy 0.198973 Eh
Thermal correction to Enthalpy 0.199917 Eh
Thermal correction to Gibbs Free Energy 0.143130 Eh
Sum of electronic and zero-point Energies -550.618113 Eh
Sum of electronic and thermal Energies -550.604791 Eh
Sum of electronic and thermal Enthalpies -550.603847 Eh
Sum of electronic and thermal Free Energies -550.660634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8275 -1.7340 0.0000 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9188 -85.9169 -87.8803 -8.2422 -0.0002 0.0009

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