GENERAL INFO

Title: 000275854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrO
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: -513.692676414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3654 2.9399 0.0910 2.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2856 -91.5209 -78.5524 -1.1749 3.6962 -7.9768

JOB |

Energies

Energy Value Units
SCF Done: -513.692715444 Eh
Zero-point correction 0.190836 Eh
Thermal correction to Energy 0.201421 Eh
Thermal correction to Enthalpy 0.202365 Eh
Thermal correction to Gibbs Free Energy 0.153711 Eh
Sum of electronic and zero-point Energies -513.501879 Eh
Sum of electronic and thermal Energies -513.491295 Eh
Sum of electronic and thermal Enthalpies -513.490350 Eh
Sum of electronic and thermal Free Energies -513.539004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8102 2.2345 -0.7152 2.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2469 -89.5439 -75.5663 -2.7883 1.2885 -5.3075

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