GENERAL INFO

Title: 000086020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 O 2
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: -550.804914012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6815 -0.1062 -1.8978 2.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7405 -85.5608 -86.7857 6.6772 7.3594 -1.5974

JOB |

Energies

Energy Value Units
SCF Done: -550.804900362 Eh
Zero-point correction 0.186485 Eh
Thermal correction to Energy 0.199403 Eh
Thermal correction to Enthalpy 0.200347 Eh
Thermal correction to Gibbs Free Energy 0.142998 Eh
Sum of electronic and zero-point Energies -550.618415 Eh
Sum of electronic and thermal Energies -550.605497 Eh
Sum of electronic and thermal Enthalpies -550.604553 Eh
Sum of electronic and thermal Free Energies -550.661903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8541 0.7340 1.6761 2.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2843 -83.5959 -84.9184 -8.6292 -2.7409 -0.0295

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