GENERAL INFO

Title: 000256742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162342
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: -550.773385350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4090 5.8340 -0.8466 5.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1482 -91.4756 -87.8172 -5.8981 0.7960 0.3225

JOB |

Energies

Energy Value Units
SCF Done: -550.773419793 Eh
Zero-point correction 0.185990 Eh
Thermal correction to Energy 0.199114 Eh
Thermal correction to Enthalpy 0.200058 Eh
Thermal correction to Gibbs Free Energy 0.143399 Eh
Sum of electronic and zero-point Energies -550.587430 Eh
Sum of electronic and thermal Energies -550.574306 Eh
Sum of electronic and thermal Enthalpies -550.573361 Eh
Sum of electronic and thermal Free Energies -550.630021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6039 -5.8785 -0.0033 5.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2474 -89.9900 -87.8020 13.9982 0.0238 0.0242

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