GENERAL INFO

Title: 000237785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144226
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: -550.818489528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3257 -1.2856 2.2752 2.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1583 -83.2246 -88.9275 8.5456 11.3705 1.4182

JOB |

Energies

Energy Value Units
SCF Done: -550.818479249 Eh
Zero-point correction 0.186726 Eh
Thermal correction to Energy 0.199713 Eh
Thermal correction to Enthalpy 0.200657 Eh
Thermal correction to Gibbs Free Energy 0.143234 Eh
Sum of electronic and zero-point Energies -550.631753 Eh
Sum of electronic and thermal Energies -550.618766 Eh
Sum of electronic and thermal Enthalpies -550.617822 Eh
Sum of electronic and thermal Free Energies -550.675245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0783 -0.6042 2.5623 2.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6492 -82.3886 -86.6084 11.6382 3.8599 1.1683

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