GENERAL INFO

Title: 000226898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143643
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: -550.805413707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7456 0.0522 1.6485 1.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7630 -87.1801 -87.6181 7.2633 6.5436 -0.1661

JOB |

Energies

Energy Value Units
SCF Done: -550.805350582 Eh
Zero-point correction 0.185779 Eh
Thermal correction to Energy 0.198820 Eh
Thermal correction to Enthalpy 0.199764 Eh
Thermal correction to Gibbs Free Energy 0.142661 Eh
Sum of electronic and zero-point Energies -550.619572 Eh
Sum of electronic and thermal Energies -550.606531 Eh
Sum of electronic and thermal Enthalpies -550.605587 Eh
Sum of electronic and thermal Free Energies -550.662690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9228 0.0643 1.5559 1.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8905 -83.1494 -86.3002 9.7780 4.6316 2.0882

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