GENERAL INFO

Title: 000268438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164408
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: -550.762379252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5253 -4.3269 2.1023 4.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5950 -76.1797 -87.7406 -0.0947 8.0126 2.7572

JOB |

Energies

Energy Value Units
SCF Done: -550.762405249 Eh
Zero-point correction 0.184102 Eh
Thermal correction to Energy 0.197619 Eh
Thermal correction to Enthalpy 0.198563 Eh
Thermal correction to Gibbs Free Energy 0.141710 Eh
Sum of electronic and zero-point Energies -550.578303 Eh
Sum of electronic and thermal Energies -550.564787 Eh
Sum of electronic and thermal Enthalpies -550.563843 Eh
Sum of electronic and thermal Free Energies -550.620695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7569 4.1964 2.2877 4.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0573 -75.5574 -87.7119 -10.8409 -9.2369 -3.5030

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